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ADMET Predictor-ADMET性质及建模软件

       

重点文献推

软件基本介绍】:详细讲述ADMET Predictor软件如何构建ADMET模型、软件操作及相关应用

In Silico Methods for Predicting Drug Toxicity
Jayeeta Ghosh, Michael S. Lawless, Marvin Waldman, Vijay Gombar, Robert Fraczkiewicz.Modeling ADMET. Chapter 4, pp 63-83

【摘要】:药物发现与开发高投入、周期长的高风险项目,在过去几十年里,计算机辅助工具以及计算机虚拟预测in silico模型已被引入到药物发现阶段,用于预测化合物的ADMET (吸收、分布、代谢、排泄和毒性)性质特征,从而极大程度上避免药物研发后期由于代谢性质差和毒副作用大的失败风险。
现在,研究人员已经广泛认识到应在药物发现阶段尽早熟知化合物的ADMET性质及可能存在的问题。在本书中,作者详细描述了商业软件程序ADMET Predictor™ 7.2 (ADMET Predictor v7.2. Simulations Plus, Inc., Lancaster, CA, USA)是如何构建ADMET模型以及如何采用建立好的模型预测化合物的ADMET性质参数。
全章节分为背景、材料、方法三个部分,详细介绍了ADMET Predictor如何搭建内建模型、如何搭建用户自己的模型以及软件的基本操作和应用等内容。

【自建模型的应用】:大环内酯类化合物结构-色谱保留时间的模型搭建,用于有关物质分析方法的评价与新杂质的色谱行为的预测

Identification of impurities in macrolides by liquid chromatography-mass spectrometric detection and prediction of retention times of impurities by constructing quantitative structure-retention relationship (QSRR)
Xia Zhanga, Jin Lia, Chen Wanga, Danqing Songb, Changqin Hua. J Pharm Biomed Anal. 2017 Oct 25; 145: 262-272.

【摘要】:大环内酯类是一种多组分的药物,建立一个良好灵敏度和高选择性的分析方法进行杂质控制一直是较大的挑战。文章建立了三种独立、灵敏、准确的液相色谱质谱联用(LC-MS)方法以检测商业产品中的16环大环内酯类化合物(交沙霉素、交沙霉素丙酸酯、麦迪霉素醋酸酯)及其相关物质。

作者归纳总结了大环内酯类杂质特点的规则,这对分析该类药物的杂质情况是非常有用的指导资料。对于各个药物,采用高灵敏度的MS检测器检测大量未知的组成,并且基于所总结16环大环内酯的片段规则推测可能的结构。

采用了多重线性回归的方法构建了定量结构-色谱保留关系模型(QSRR),以预测采用LC-MS方法未检测出、且没有获得标准品的杂质色谱保留时间。模型适用性高,其交叉验证的预测能力(Q2)为0.95。建立的模型的一般预测能力进一步通过外部预测准确性(平均预测误差是2.3%)得到了验证。结合8个分子描述符构建了最优的QSRR模型,且该模型展现了较好的预测精准性和稳定性。

【生物药物学参数预测准确性】:评估了不同软件对药物生物药剂学参数的预测准确性,发现ADMET Predictor对pKa预测最为准确

Experimental versus theoretical log D7.4 , pKa and plasma protein binding values for benzodiazepines appearing as new psychoactive substances

Kieran R. Manchester Peter D. Maskell Laura Waters. Drug Test Anal. 2018 Mar 26.

【摘要】:苯二氮平类药物被滥用为神经类药品,并在世界范围内引起一系列社会问题。结合基本的理化性质和药代动力学参数可解释与预测这类化合物对人体的作用。

实验测定了近期发现用于神经系统的苯二氮平类药物的相关参数,如log D7.4 , pKa和血浆蛋白结合率,并与不同软件(ACD/I-lab, MarvinSketch, ADMET Predictor和PreADMET)的预测数值进行了比对。结果发现,ACD/I-LAB对 log D7.4和血浆蛋白结合率预测的最为准确,而ADMET Predictor对pKa预测的最为准确。在这些化合物中,发现预测误差有较大的变异性。目前得到的这些较为满意的实验数值,对于后续进一步训练预测模型有较好的帮助作用。

【法规部门软件应用】:EPA采用软件评估对雌激素代谢产物的预测准确性

Prediction of Estrogenic Bioactivity of Environmental Chemical Metabolites
Caroline L. Pinto, Kamel Mansouri, Richard Judson, Patience Browne. Chem Res Toxicol. 2016 Sep 19; 29(9): 1410-27.

【摘要】:美国环保署EPA的内分泌干扰物筛选项目(EDSP)采用ToxCast/Tox21高通量筛选实验所产生的体外数据,以评估环境化学品的内分泌活性。

研究人员考虑到体外实验会受到代谢能力、内分泌生物活性转化成非活性代谢产物的影响,可能导致进一步筛选与测试的错误。因此,需要建立全新的途径全面评估代谢和内分泌生物活性对母药及其代谢产物是非常有价值的。

文章采用商业软件预测50个母药的代谢产物,其中38个化合物是明确已知具有雌激素的代谢产物,12个化合物及对应的代谢产物具有阴性的雌激素受体活性。三种ER QSAR模型用于确定母药及预测的代谢产物的潜在雌激素生物活性,模型输出的结果为均值,且根据母药及代谢产物的雌激素活性进行化合物的排名。代谢产物预测软件准确预测了27个母药中的26个雌激素的代谢产物;预测了46个雌激素代谢产物中有39个是经母药生物转化而来。QSAR模型评估出与母药相比,大部分雌激素代谢产物具有较强的雌激素生物活性。最后,发现这三种模型具有相似的化合物数据集,因为排名靠前的化合物都是基于推测的代谢产物的雌激素活性而定的。

研究人员认为采用计算机虚拟预测in silico方法确定化合物具有雌激素代谢产物时是价廉且快速的方式,同时也能降低体外试验的假阴性结果。

【毒性参数预测准确性评估】:评估不同软件对化合物毒性预测的准确性

Assessment of in silico models for acute aquatic toxicity towards fish under REACH regulation

Cappelli CI, Cassano A, Golbamaki A, Moggio Y, Lombardo A, Colafranceschi M, Benfenati E. SAR QSAR Environ Res. 2015 Dec;26(12):977-999.

【摘要】:文章评估8种QSAR模型软件(ACD/ToxSuite™, ADMET Predictor™, DEMETRA, ECOSAR, TerraQSAR™, Toxicity Estimation Software Tool, TOPKAT™和VEGA)对两个种属鱼(黑头呆鱼和虹鳟鱼)的急性水生生物毒性的预测能力。

对于黑头呆鱼,评估了567个化合物的预测值与96-h 致死浓度的中位数(LC50)的差异。一些模型可以给出很好的预测结果,其R2可以达到0.85。文章也根据CLP的标准进一步将所有模型的预测结果分为四种毒性类别。这可以让我们评估其它的参数,比如每类的预测准确百分数。

然后,文章选择了351个化合物集比对了预测值与虹鳟鱼实验值(96-h LC50)的差异。在这个预测中,所有in silico模型的预测结果都不是很好,其计算的r2 表现较差的相关性(≤0.53)。也根据化合物的分类以及作用方式进行了其它统计分析。在第一种预测中,所有的分类都展现较高的预测准确性;而第二种情况,仅有麻醉剂和极性麻醉剂具有较好的预测能力。这些结果提示虽然采用in silico方法评估水生动物毒性方便快捷,但也需要仔细评估预测结果。

【成药性评估】:通过对化合物ADMET性质参数和风险risk预测,评估与筛选化合物

Design, Synthesis and Biological Evaluation of Novel Benzothiazole Derivatives as Selective PI3Kβ Inhibitors
Shuang Cao, Ruiyuan Cao, Xialing Liu, Xiang Luo, Wu Zhong. Molecules. 2016 Jul 2; 21(7).

【摘要】:设计与合成了一系列全新的含有苯并噻唑结构的PI3Kβ (磷脂酰环己硫醇-3-beta 激酶亚族)抑制剂。评估所有化合物均对PI3Kα, β, γ, δ和mTOR (哺乳动物雷帕霉素靶点)的抑制活性。根据抑制PI3Ks/mTOR的IC50数值筛选出两个较为不错的化合物做进一步的评估。

最具潜力的化合物11表现出优秀的抑制恶性细胞增生的活性,和在多个癌症细胞系中的选择性,特别是在前列腺癌症细胞系。分子对接实验表明增加抗肿瘤活性需要在苯并噻唑2位增加吗啉基,这也证实了本研究的合理性。

【ADME应用案例】:评估高通量筛选中影响化合物清除率与暴露的不确定因素

Evaluating the Impact of Uncertainties in Clearance and Exposure When Prioritizing Chemicals Screened in High-Throughput Assays
Environ Sci Technol. 2016 Jun 7; 50(11):5961-71.

【摘要】:毒性测试模式逐渐引入到高通量筛选方法中,以快速筛选成千上万的化合物。在高通量风险评估中一般依次选用体外筛选实验、计算机虚拟预测in silico方法预测体内暴露浓度与药代动力学PK行为的关系。

对预测的体内暴露或者PK行为的潜在不确定将显著影响化合物的往后发展的顺序,虽然这些影响因素暂时还未知。本研究中,建立了一套独立评估化合物优选顺序的整体框架,整合吸收剂量、PK性质、体外剂量-效应数据到PK/PD模型中。

将文献报道里预测的清除速率和吸收剂量数值整合到PK/PD模型中,进一步评估对化合物优选顺序的不确定影响因素。与文献报道的数值相比,采用预测的吸收剂量会比预测的清除速率数值具有更大的误差。最后,对可能影响不确定毒理活性的预测参数设置了可能的变化范围,并在模型中进行了参数敏感性的分析,以寻找潜在的原因。

中国客户采用ADMET Predictor软件发表的部分文献列表

英文文献:
001 Design, Synthesis, and Biological Evaluation of Novel PARP-1 Inhibitors Based on a 1H-Thieno[3,4-d] Imidazole-4-Carboxamide Scaffold.  IF= 2.465
Wang L, Liu F, Jiang N, Zhou W, Zhou X, Zheng Z. (2016) Molecules , 21(6), 772. 
002
Discovery of new acetylcholinesterase inhibitors with small core structures through shape-based virtual screening.   IF=2.42
Chen Y, Liu Z, Fu T, Li W, Xu X, Sun H. Bioorg. & Med. Chem. Lett., 2015, 25, 3442-3446.

003 Discovery of new scaffolds from approved drugs asacetylcholinesterase inhibitors. IF=5.583
Chen Y, Xu X,Fu T, Li W, Liu Z, Sun H. (2015) RSC Advances, 10(39):90288-90294
004 A Computational Drug-Target Network for Yuanhu Zhitong Prescription. IF= 1.722
Xu H, Tao Y, Lu P, Wang P, Zhang F, Yuan Y, Wang S, Xiao X, Yang H, Huang L. (2013)Evidence-Based Complementary and Alternative Medicine, Article ID 658531

中文文献:
001 李雅秋,王旗.构建用于预测中药化学成分心脏毒性的定量构效关系模型[J]

002 淡墨,闻镍,刘丽等. 雷公藤甲素诱导正常人肝细胞L02的毒性及甘草酸二铵的保护作用[J].药物分析杂志2015, 35( 9)1568-1573
003
淡墨,闻镍,刘丽等. 甘草酸二铵通过上调CYP3A4 拮抗雷公藤甲素诱导肝细胞毒性[J]. 中国新药杂志2015, 24(12): 1349-1357
004
王 晨,李进,冯艳春等. 头孢地尼有关物质定量结构色谱保留模型的建立[J]. 药学学报2015, 50(9): 1161-1166
005 郑永勇,解鹏,张瑾等. 芳基哌嗪苯并噁嗪类化合物的设计、合成及生物活性研究[J]. 药学学报2012, 47 (6): 755−763

006 史少泽,王旗. 两毒性预测软件应用于中药成分毒性预测的验证J]. 中国新药杂质2016, 25(23): 2647−2652

采用ADMET Predictor 发表的部分文献

Study of degradation behaviour of montelukast sodium and its marketed formulation in oxidative and accelerated test conditions and prediction of physicochemical and ADMET properties of its degradation products using ADMET Predictor™.
Tiwari SK, Singh DK, Ladumor MK, Chakraborti AK, Singh S. J Pharm Biomed Anal. 2018 May 26;158:106-118.
Experimental versus theoretical log D7.4, pKa and plasma protein binding values for benzodiazepines appearing as new psychoactive substances.
Manchester KR, Maskell PD, Waters L. Drug Test Anal. 2018 Mar 26.

Structural and conformational determinants of macrocycle cell permeability.
Over B, Matsson P, Tyrchan C, Artursson P, et,al. Nat Chem Biol. 2016 Dec;12(12):1065-1074.
An Intuitive Approach for Predicting Potential Human Health Risk with the Tox21 10k Library.
Sipes NS, Wambaugh JF, Pearce R, Auerbach SS, Wetmore BA, et,al. Environ Sci Technol. 2017 Sep 19;51(18):10786-10796.

Synthesis, antioxidant, antifungal, mmolecular docking and ADMET studies of some thiazolyl hydrazones.

Kauthale S, Tekale S, Damale M, et al. Bioorganic & Medicinal CChemistry Letters, 2017. 

In Silico Prediction of Skin Metabolism and its Implication in Toxicity Assessment .

Madden J C, Webb S, Enoch S J, et al. Computational Toxicology, 2017.

Identification of impurities in macrrolides by liquid chromatography–mass spectrometric detection and prediction of retention timess of impurities by constructing quantitative structure–retention relationship (QSRR).

Zhang X, Li J, Wang C, et al. Journal oof Pharmaceutical and Biomedical Analysis, 2017.

Synthesis, spectral charactterization, crystal structure, cytotoxicity and apoptosis—Inducing activity of two derivatives of 2-hydroxy-1, 4-naphthaquinone.

Fernandez A, Laila S P, Arunkumar B, et al. Photodiagnosis and photodynamic therapy, 2017, 17: 250-2259.

Identification, characterizaation and in silico ADMET prediction of Roflumilast degradation products.

Pinheiro M S, Viana G M, Vieira B A A, et al. Journal of phharmaceutical and biomedical analysis, 2017, 138: 126-133.

Intracellular drug bioavailability: a new predictor of system dependent drug disposition.

Mateus A, Treyer A, Wegler C, et al.Scientific Reports, 2017, 7.

Identification of novel TACE inhibitors compatible with topical application.

Ouvry G, Berton Y, Bhurruth-Alcor Y, et al.Bioorganic & Medicinal Chemistry Lettters, 2017, 27(8): 1848-1853.  

Allosteric inhibition of topoisomerase I by pinostrobin: Molecular docking, spectroscopic and topoisomerase I activity studies.

Jadaun A, Subbarao N, Dixit A. Journal of Photochemistry and Photobiology B: Biology, 2017, 167: 299-308.  

Discovery of NN-(pyridin-4-yl)-1, 5-naphthyridin-2-amines as potential tau pathology PET tracers for Alzheimmer’s disease .

Rombouts F J R, Andrés J I, Ariza M, et al. Journal of medicinal chemistry, 2017, 60(4): 1272-1291. 

Modeling ADMET.

Ghosh Jayeeta,Lawless Michael S, Waldman Marvin,Gombar Vijay,Fracczkiewicz Robert. Methods in molecular biology (Clifton, N.J.), 2016,1425  

In Silico Models for Acute Systemmic Toxicity .

Burton J, Worth A P, Tsakovska I, et al. In Silico Methods for Predicting Drug Toxicity, 2016: 177-200.

Intracellular unbound drug concentrations: methodology andd application for understanding cellular drug exposure .

Mateus A. 2016.

Informing the Human Plasma PProtein Binding of Environmental Chemicals by Machine Learning in the Pharmaceutical Spaace: Applicability Domain and Limits of Predictability.

Ingle B L, Veber B C, Nichols J W, et al. Journal of chemical information andd modeling, 2016, 56(11): 2243-2252.  

Prediction of Estrogenic Bioactivity of Environmental Chemical Metabolites .

Pinto C L, Mansouri K, Judson R, et al. Chemical research in toxicology, 2016, 29(9): 1410-14427.  

Metabolism of carfentanil, an ulltra-potent opioid, in human liver microsomes and human hepatocytes by high-resolution mass specctrometry .

Feasel M G, Wohlfarth A, Nilles J M, et al. The AAPS journal, 2016, 18(6): 1489-1499.

An agent-based approach to dynamicaally represent the pharmacokinetic properties of baicalein .

Zhu X, Deng J, Zuo Z, et al. The AAPS journal, 2016, 18(6): 14755-1488.

Prediction of CNS occupancyy of dopamine D2 receptor based on systemic exposure and in vitro experiments . 

Kanamitsu K, Arakawa R, Sugiyama Y, et al. Drug metabolism and pharmacokinetics, 2016, 31(6): 395-404.

Computer Aided Drug Discovery (Struucture-based and ligand-based design) .

D.I. Ugwuja, U.C. OkoroScience & Technology, 2016 ,1:158-164  

Consensus of classification trees for skin seensitisation hazard prediction .

Asturiol D, Casati S, Worth A.  Toxicology in Vitro, 2016, 36: 197-209.

Advanced research technology forr discovery of new effective compounds from Chinese herbal medicine and their molecuular targets .

Wong V K W, Law B Y K, Yao X J, et al. Pharmacological research, 2016, 111: 546-555.  

Descriptors and their selection methods in QSAR analysis: pparadigm for drug design .

Khan A U.Drug discovery today, 2016, 21(8): 1291-1302.  

Design, synthesis and biological evaluation of noovel benzothiazole derivatives as selective PI3Kβ inhibitors.   

Cao S, Cao R, Liu X, et al. Molecules, 2016, 21(7): 876.  

Predicting ADME Properties of Chemicals[[M]//Handbook of Computational Chemistry.

Shin H K, Kang Y M, No K T.  Springer Netherlands, 2016: 1-37.  

Discovery of a potential HER2 inhibitor from naatural products for the treatment of HER2-positive breast cancer .

Li J, Wang H, Li J, et al. International journal of molecular sciences, 2016, 17(7): 1055.

Impact of curcumin on the pharmacokinetiics of rosuvastatin in rats and dogs based on the conjugated metabolites .

Zhou X, Zhang F, Chen C, et al. Xenobiotica, 2017, 47(3): 267-275.

Physiologically Based Oral Absorpption Modelling to Study Gut-Level Drug Interactions.

John Chung, Filippos Kesisoglou, et al. Journal of Pharmaceutical Sciences xxx (2017) 1-6

P39 Effects of metabolic modifications of green tea catechins on their ADME/Tox properties inccluding binding to human serum albumin.

V Stepanic, S Matic, B Lucic, M Jadrijević-Mladar-Takac, M Barbaric,et aal. Biochemical Pharmacology, 2017, 139 :138-139

Fricker. Dissolution Testing of Herbal Medicines: Challenges and Regulatory Standards in Europe, the United States, Canada, and Asia.

L Disch, J Drewe, G dissoluution technologies 2017 , 24 (2) :6-12

Integration of in silico methods and computational systems biology to explore endocrine-disrupting chemical bindding with nuclear hormone receptors .

P. Ruiz, A. Sack, M. Wampole, S. Bobst, M. Vracko, et al. Chemosphere 178 (2017) 99e109.

Synthesis, ADMET properties, and biological evaluation of benzothiazole commpounds targeting CXCR2.

WE Mehanna, T Lu, B Debnath, DS Lasheen, KA AAbouzid, et al.ChemMed Chem  2017 , 12. 

Febriffugine analogues as Leishmania donovani trypanothione reductase inhibitors.

RK Pandey, BV Kumbhar, S Srivastava, R Malik, S Sundar. Journal of Biomoolecular Structure & Dynamics, 2017 , 35 (1) :141-158

3D-QSAR studies on Maslinic acid analogs for Anticanceer activity against Breast Cancer cell line MCF-7.

S Alam,F Khan. Scientific Reports , 2017 , 7 (1) :6019

Mechanistic understannding of the effect of renal impairment on metformin oral absorption using computer simulatioons.

M Almukainzi, R Gabr, G Abdelhamid, R Löbenberg.  Journal of Pharmaceutical Investigation , 2017 , 47 (2) :151-161

Quantitative analyysis of lab-to-lab variability in Caco-2 permeability assays.

JB Lee, A Zgair, DA Taha, X Zang, L Kagan,et al. European Journal of Pharmaceutics  and Biopharmac, 2017 , 114 :38

Precise predicction of activators for the human constitutive androstane receptor using structure-based tthree-dimensional quantitative structure–activity relationship methods.

H Kato, N Yamaotsu, N Iwazaki, S Okamura,T Kume ,et al. Drug Metabolism & Phharmacokinetics , 2017.

Probing voltagge sensing domain of KCNQ2 channel as a potential target to combat epilepsy: a comparative studdy.

P Mehta, S Srivastava, BS Choudhary, M Sharma, R Malik.Journal Of Receptors And Signal Transduction, 2017 :1.

Molecular Docking and ADMET SStudy of Emodin Derivatives as Anticancer Inhibitors of NAT2, COX2 and TOP1 Enzymes.

DM Shadrack, VMK Ndesendo.Computational Molecular Bioscience , 2017 , 07 (1) :1-18.

An updated radiosynthesis of [18F] AV1451 for tau PET imaging.

AV Mossine, AF Brooks, BD Henderson, BG Hockley, KA Frey, et al. Ejnmmi Radiopharmaccy & Chemistry , 2017 , 2 (1) :7

Quantitatiive prediction of histamine H1 receptor occupancy by the sedative and non-sedative antagonissts in the human central nervous system based on systemic exposure and preclinical data.

K Kanamitsu,Y Nozaki,Y Nagaya,Y Sugiyama,H Kusuhara. Druug Metabolism & Pharmacokinetics , 2016.

Determination of IMMM-H004, a novel neuroprotective agent, in rat plasma and brain tissue by liquid chromatograpphy–tandem mass spectrometry.

Z Zhang, X Wu, M Zhao, Y Yang,Y Wang.Journal of Chromatography B , 2017 , 1048 :49-55.

Oliggopeptidase B and B2: comparative modelling and virtual screening as searching tools for neww antileishmanial compounds.

ACR Sodero, SACGO Dos, JFRE Mello, SAMT De, MIC Rodrigues .Parasitology, 2016 , 144 (4) :536-545.

A human PETT study of [11 C] HMS011, a potential radioligand for AMPA receptors.

K Takahata, Y Kimura, C Seki, M Tokunaga, M Ichise, et al. Ejnmmi Research , 20177 , 7 (1) :63.

Long chain faatty acids alter the interactive binding of ligands to the two principal drug binding sites of humann serum albumin.

K Yamasaki, S Hyodo, K Taguchi, K Nishi, N Yamaotsu ,et al. Plos One, 2017 , 12 (6) :e0180404.

Design and evaluation of an extended-release matrix tablet formulation; the combination of hypromellose acetate succinate and hydroxypropylcellulose.

S Fukui, H Yano, S Yada , T Mikkaichi, H Minami.Asian Journal of Pharmaceutical Sciences, 2016 , 12 (2).

A New Computational Approach to the Classification of Fluoroquinolones According to the Biopharmaceutical Classsification System.

KS Ewa, MA Paweł, G Monika, BK Katarzyna. Current Computer - Aided Drug Design , 2016 , 13 (1)

Ranking REACH registered neuttrral, ionizable and ionic organic chemicals based on their aquatic persistency and mobility.

A Hph, TN Brown, U Berger, SE Hale. Envirronmental Science Processes & Impacts, 2017 , 19  

BDDCS, the Rule of 5 and drugability.  

Benet LZ, Hosey CM, Ursu O, Oprea TI. (2016) Adv. Drug Delivery Reviews, 101, 89-98.

Pore blocking: An innovative formulation strategy for the design of alcohol resistant multi-particulate dosage forms.   

Schrank S, Jedinger N, Wu S, Piller M, Roblegg E. (2016) Int. J. Pharm.509, 219-228.  

Design, Synthesis, and Biological Evaluation of Novel PARP-1 Inhibitors Based on a 1H-Thieno[3,4-d] Imidazole-4-Carboxamide Scaffold.   

Wang L, Liu F, Jiang N, Zhou W, Zhou X, Zheng Z. (2016) Molecules , 21(6), 772.  

Computational.prediction.of.formulation.strategies.for.beyond-rule-of-5compounds.   

Bergstrom CAS, Charman WN, Porter CJH. (2016) Adv. Drug Delivery Reviews, online Feb. 27.

In Silico Models for Acute Systemic Toxicity.  

Burton J, Worth AP, Tsakovska I, Diukendjieva, A. (2016) In "In Silico Methods for Predicting Drug Toxicity, for the series Methods in Molecular Biology", ed. Emilio Benfenati, published by Springer New York.

In Silico Prediction of Chemically Induced Mutagenicity: How to Use QSAR Models and Interpret Their Results.    

Mombelli E, Raitano G, Benfenati E. (2016) In "In Silico Methods for Predicting Drug Toxicity, for the series Methods in Molecular Biology", ed. Emilio Benfenati, published by Springer New York.

Descriptors and their selection methods in QSAR analysis: paradigm for drug design.    

Danishuddin, Khan AU. (2016) Drug Discovery Today, July.

High-throughput virtual screening and quantum mechanics approach to develop imipramine analogues as leads against trypanothione reductase of leishmania.    

Pandey RK, Verma P, Sharma D, Bhatt TK, Sundar S, Prajapati VK. (2016) Biomedicine & Pharmacotherapy, 83, 141-152.

Evaluating the Impact of Uncertainties in Clearance and Exposure When Prioritizing Chemicals Screened in High-Throughput Assays.  

Leonard JA , Leonard AS, Chang D, Edwards S, Lu J, Scholle S, Key P, Winter M, Isaacs KK, Tan YC. (2016) Environ. Sci. Technol., online April 28.

Comparative human in-vivo study of an immediate release tablet over-encapsulated by gelatin and hydroxypropyl methyl cellulose capsules – impact of dissolution rate on bioequivalence.   

Stegemann S, Vishwanath S, Kumar R, Cade D, Lowery M, Hutchison K, Michael Morgen M, Goodwin A, Lee C.(2016) Capsugel white paper.

Structure-based virtual screening, molecular docking, ADMET and molecular simulations to develop benzoxaborole analogs as potential inhibitor against Leishmania donovani trypanothione reductase.  

Pandey RK, Kumbhar BV, Sundar S, Kunwar A, Prajapati VK. (2016) J. Receptors and Signal Transduction.

Integration of Life-Stage Physiologically-Based Pharmacokinetic (PBPK) Models with Adverse Outcome Pathways (AOPs) and Environmental Exposure Models to Screen for Environmental Hazards.   

El-Masri H, Kleinstreuer N, Hines RN, Adams L, Tal T, Isaacs K, Wetmore BA, Tan Y. (2016), Tox. Sci., online May 4.  

In silico screening of novel inhibitors of M17 Leucine Amino Peptidase (LAP) of Plasmodium vivax as therapeutic candidate.   

Rout S, RK Mahapatra RK. (2016) Biomedicine & Pharmacotherapy, 82, 192-201.

High throughput virtual screening and in silico ADMET analysis for rapid and efficient identification of potential PAP248-286 aggregation inhibitors as anti-HIV agents.  

Malik R, Bunkar D, Choudhary BS, Srivastava S, Mehta P, Sharma M. (2016) J. Mol. Struct., 1122, 239-246.

Impact of curcumin on the pharmacokinetics of rosuvastatin in rats and dogs based on the conjugated metabolites.   

Zhou X, Zhang F, Chen C, Guo Z, Liu J, Yu J, Xu Y, Zhong D, Jiang H. (2016) Xenobiotica, online May 13.  

Synthesis and Preclinical Evaluation of Sulfonamido based [11C-Carbonyl]-Carbamates and Ureas for Imaging Monoacylglycerol Lipase.   

Wang L, Mori W, Cheng R, Yui J, Hatori A, Ma L, Zhang Y, Rotstein BH, Fujinaga M, Shimoda Y, Yamasaki T, Xie L, Nagai Y, Minamimoto T, Higuchi M, Vasdev N, Zhang M, Liang SH. (2016) Theranositcs, 6(8), 1145-1159.

Development of In Vitro In Vivo Correlation Models For Clopidogrel Tablets To Describe Administration Under Fasting And Fed Conditions.   

Savu SN, Silvestro L, Mirioiu C, Anuta V. (2016) Farmacia, 64, 2.

Introduction to Cheminformatics.    

Wishart DS. (2016) Current Protocols in Bioinformatics, published online: March 24.

Quantitative structure-retention relationship of selected imidazoline derivatives on alpha1-acid glycoprotein column.  

Filipic S, Ruzic D, Vucicevic J, Nikolic K, Agbaba D. (2016) J. Pharm. Biomed. Analysis, online March 3.

Modeling ADMET.   

Ghosh J, Lawless MS, Waldman M, Gombar V, Fraczkiewicz R. (2016) In "In Silico Methods for Predicting Drug Toxicity, for the series Methods in Molecular Biology", ed. Emilio Benfenati, published by Springer New York.

Novel nonquaternary reactivators showing reactivation efficiency for soman-inhibited human acetylcholinesterase.  

Wei Z, Liu Y, Wang Y, Li W, Zhou X, Zhao X, Zhao J, Huang C, Li X, Liu J, Zheng Z, Li S. (2016) Toxicology Letters, 246, 1-6. 

Synthesis and Evaluation of Novel Radioligands Based on 3-[5-(Pyridin-2-yl)-2H-tetrazol-2-yl]benzonitrile for Positron Emission Tomography Imaging of Metabotropic Glutamate Receptor Subtype 5.   

Shimoda Y, Yamasaki T, Fujinaga M, Ogawa M, Kurihara Y, Nengai N, Kumata K, Yui J, Hatori A, Xie L, Zhang Y, Kawamu K, Zhang M. (2016) J. Med. Chem., 59 (8), 3980–3990.

Exploring dual inhibitory role of febrifugine analogues against Plasmodium utilizing structure-based virtual screening and molecular dynamic simulation.   

Pandey RK, Narula A, Naskar M, Srivastava S, Verma P, Malik R, Shah P, Prajapatia VK. (2016) J. Biomolecular Structure and Dynamics, published online: April 18.

In vitro and in vivo evaluations of the P-glycoprotein-mediated efflux of dibenzoylhydrazines.  

Miyataa K, Nakagawa Y, Kimura Y, Ueda K, Akamatsua M. (2016) Toxiclogy and Applied Pharmacology, 298, 40-47.

Novel S1P1 receptor agonists – Part 5: From amino-to alkoxy-pyridines.   

Bolli MH, Lescop C, Birker M, de Kanter R, Hess P, Kohl C, Nayler O, Rey M, Sieber P, Velker J, Weller T, Steiner B. (2016) Eur. J. Med. Chem., 115, 326-341.

Provenance of Computers in Pharmacy.  

Bandameedi R. (2016) Clin Pharmacol Biopharm, 5:153.

Pharmacokinetic evaluation of cefdinir-loaded floating alginate beads in rabbits using LC–MS/MS.

Praveen R, Singh SK, Ranjan P, Verma P. (2016) J. Pharm. Invest. Online March 5.

Development of a Physiologically Based Pharmacokinetic/Pharmacodynamic Model to Predict the Impact of Genetic Polymorphisms on the Pharmacokinetics and Pharmacodynamics Represented by Receptor/Transporter Occupancy of Central Nervous System Drugs.    

Alqahtani S, Kaddoumi A. (2016) Clinical Pharmacokinetics, online February 25.

New design of nucleotide excision repair (NER) inihibitors for combination cancer therapy.  

Gentile F, Tuszynskia JA, Barakat KH. (2016) J. Mol. Graphics and Modeling, 65, 71-82. 

Use of Modeling and Simulation Tools for Understanding the Impact of Formulation on the Absorption of a Low Solubility Compound: Ciprofloxacin.    

Marilyn Martinez M, Mistry B, Lukacova V, Polli J, Hoag S, Dowling T, Kona R, Fahmy R.(2016) AAPS J. Online April 26.

In vivo in silico pharmacokinetic simulation studies of carvedilol-loaded nanocapsules using GastroPlus™.

George JK, Singh SK, Verma PRP.(2016) Therapeutic Delivery, 7(5), 305-318.

Characterizing the Dissolution Profiles of Supersaturable Salts, Cocrystals, and Solvates to Enhance In Vivo Oral Absorption.   

Hisada N, Takano R, Takata N, Shiraki K, Ueto T, Tanida S, Kataoka M, Yamashita S.(2016) Eur J Pharm Biopharm. Online April 7.

Software and Web Resources for Computer-Aided Molecular Modeling and Drug Discovery.   

Yadav DK, Rai R, Pratap R, Singh H.(2016) Chemometrics Applications and Research: QSAR in Medicinal Chemistry, ed. By Andrew G. Mercader, Pablo R. Duchowicz, and PM Sivakumar.

Advantage of the Dissolution/Permeation System for Estimating Oral Absorption of Drug Candidates in the Drug Discovery Stage.   

Miyaji Y, Fujii Y, Takeyama S, Kawai Y, Kataoka, M‡, Takahashi M, Yamashita S.(2016) Mol. Pharmaceutics, 13 (5), pp 1564–1574.

Identification of Novel Potential Inhibitors of Aldose Reductase: A Multistage Computational Filtering Approach.   

Joseph JM, Kesherwani M, Velmurugan D. (2016) Recent Advance in Diabetes Treatment, Avid Science, ebook.

Physiologically Based Absorption Modeling to Impact Biopharmaceutics and Formulation Strategies in Drug Development—Industry Case Studies.    

Kesisoglou F, Chung J, van Asperen J, Heimbach T. (2016) J. Pharmaceutical Sciences, online 23 Jan.

LC-ESI-MS/MS estimation of loratadine-loaded self-nanoemulsifying drug delivery systems in rat plasma: Pharmacokinetic evaluation and computer simulations by GastroPlus™.  

Verma S, Singh SK. (2016) Journal of Pharmaceutical and Biomedical Analysis, 124, 10-21.

Estimating Margin of Exposure to Thyroid Peroxidase Inhibitors Using High-throughput In Vitro Data, High-throughput Exposure Modeling, and Physiologically-Based Pharmacokinetic/Pharmacodynamic Modeling.

Leonard JA, Tan Y, Gilbert M, Isaacs K, El-Masri, H. (2016) Toxicological Sciences, 151, 57-70.

Design.and.synthesis.of.some.new1-phenyl-3/4-[4-(aryl/heteroaryl/alkyl-piperazine1-yl)-phenyl-ureas as potent anticonvulsant and antidepressant agents.  

Mishra CB, Kumari S, Tiwar M. (2016) Archives of Pharmacal Research, online February 18.

Acute Toxicity Tests: Tools for Assessment of Toxicological Effects of Plants.  

Balogun ST, Sandabe UK, Jibrin J, Ibrahim E, Fehintola FA. (2016) International Journal of Indigenous Medicinal Plants, ISSN: 2051-4263, Vol.48, Issue 1.

Predicting biopharmaceutical performance of oral drug candidates–Extending the Volume to Dissolve Applied Dose concept   

Muenster U, Mueck W, van der Mey D,  et.al. (2016) Euro. J. Pharm. And Biopharm., available online March 5.

Development of 3,5-Dinitrobenzylsulfanyl-1,3,4-Oxadiazoles and Thiadiazoles as Selective Antitubercular Agents Active Against Replicating and Nonreplicating Mycobacterium tuberculosis    

Karabanovich G, Zemanová J, Smutný T, Székely R, Šarkan M, et.al. (2016) J. Med. Chem. web pub. Date March 5.

Radiosynthesis.and.evaluation.ofN-(3,4-dimethylisoxazol-5-yl)piperazine-4-[4-(4-fluorophenyl)thiazol-2-yl]-1-[11C]carboxamide for in vivo positron emission tomography imaging of fatty acid amide hydrolase in brain.

Shimoda Y, Yui Y, Zhang Y, Hatori A, Ogawa M, Fujinaga M, Yamasaki T, et.al. (2015) RSC Adv., 5, 106122-106127.

Chromatographic lipophilicity as a predictor of antiproliferative activity of 17-picolyl and 17-picolinylidene androstane derivatives toward prostate cancer.   

Kovacevic SZ, Podunavac-Kuzmanovic SO, Jevric LR, Djurendic EA, Ajdukovic JJ, Jovanov PT. (2015) APTEFF, 46, 1-269.

Evaluations of imidazolium ionic liquids as novel skin permeation enhancers for drug transdermal delivery.

Zhang D, Wang H, Cui X, Wang C. (2016) Pharmaceutical Development and Technology, published online Jan 13.

Discovery of novel S1P 2 antagonists, part 3: Improving the oral bioavailability of a series of 1, 3-bis (aryloxy) benzene derivatives.  

Kusumia K, Shinozakib K, Yamauraa Y, et.al. (2016) Bioorg. & Med. Chem. Lett., 26(4), 1209-1213.

Ferulic acid-carbazole hybrid compounds: combination of cholinesterase inhibition, antioxidant and neuroprotection as multifunctional anti-Alzheimer agents.  

Fang L, Chen M, Liu Z, Fang X, Gou S, Chen L. (2016) Bioorg. & Med. Chem. Lett., 24(4), 886-893.

Febrifugine analogues as Leishmania donovani trypanothione reductase inhibitors: binding energy analysis assisted by molecular docking, ADMET and molecular dynamics simulation.   

Pandey RK, Kumbhar BV, Srivastava S, Malik R, Sundar S, Kunwar A, Prajapati VK. (2016) Journal of Biomolecular Structure and Dynamics, online 3 Jan.

Development of a unified dissolution and precipitation model and its use for the prediction of oral drug absorption.  

Jakubiak P, Wagner B, Grimm HP, Petrig-Schaffland J, Schuler F, and Alvarez-Sanchez R. (2016) Mol. Pharm., 13(2), 586-598.

N-(3,4-Dimethylisoxazol-5-yl)piperazine-4-[4-(2-fluoro-4-[11C]methylphenyl) thiazol-2-yl]-1-carboxamide: a promising positron emission tomography ligand for fatty acid amide hydrolase.   

Shimoda Y, Fujinaga M, Hatori A, Yui J, Zhang Y, Nengaki N, Kurihara Y, Yamasaki T,Xie L, Kumata K, Ishiia H, Zhang M. (2016) Bioorg. & Med. Chem., 24(4), 627-634.

Predicting ADME Properties of Chemicals.
Shin, HK, Kang, Y, No, KT. (2016) In "Handbook of Computational Chemistry" ed. Jerzy Leszcznski, published by Springer Netherlands.
High throughput virtual screening and in silico ADMET analysis for rapid and efficient identification of potential PAP248-286 aggregation inhibitors as anti-HIV agents.
Malik R, Bunkar D, Choudhary BS, Srivastava S, Mehta P, Sharma M. (2016) J. Mol. Struct., 1122, 239-246. 
Pore blocking: An innovative formulation strategy for the design of alcohol resistant multi-particulate dosage forms.
Schrank S, Jedinger N, Wu S, Piller M, Roblegg E. (2016) Int. J. Pharm. 509, 219-228. 
Design, Synthesis, and Biological Evaluation of Novel PARP-1 Inhibitors Based on a 1H-Thieno[3,4-d] Imidazole-4-Carboxamide Scaffold.
Wang L, Liu F, Jiang N, Zhou W, Zhou X, Zheng Z. (2016) Molecules , 21(6), 772. 
Modeling ADMET.
Ghosh J, Lawless MS, Waldman M, Gombar V, Fraczkiewicz R. (2016) In "In Silico Methods for Predicting Drug Toxicity, for the series Methods in Molecular Biology", ed. Emilio Benfenati, published by Springer New York. 
In Silico Models for Acute Systemic Toxicity.
Burton J, Worth AP, Tsakovska I, Diukendjieva, A. (2016) In "In Silico Methods for Predicting Drug Toxicity, for the series Methods in Molecular Biology", ed. Emilio Benfenati, published by Springer New York. 
In Silico Prediction of Chemically Induced Mutagenicity: How to Use QSAR Models and Interpret Their Results.
Mombelli E, Raitano G, Benfenati E. (2016) In "In Silico Methods for Predicting Drug Toxicity, for the series Methods in Molecular Biology", ed. Emilio Benfenati, published by Springer New York. 
Descriptors and their selection methods in QSAR analysis: paradigm for drug design.
Danishuddin, Khan AU. (2016) Drug Discovery Today, July. 
High-throughput virtual screening and quantum mechanics approach to develop imipramine analogues as leads against trypanothione reductase of leishmania.
Pandey RK, Verma P, Sharma D, Bhatt TK, Sundar S, Prajapati VK. (2016) Biomedicine & Pharmacotherapy, 83, 141-152. 
Evaluating the Impact of Uncertainties in Clearance and Exposure When Prioritizing Chemicals Screened in High-Throughput Assays.
Leonard JA , Leonard AS, Chang D, Edwards S, Lu J, Scholle S, Key P, Winter M, Isaacs KK, Tan YC. (2016) Environ. Sci. Technol., online April 28.
Comparative human in-vivo study of an immediate release tablet over-encapsulated by gelatin and hydroxypropyl methyl cellulose capsules – impact of dissolution rate on bioequivalence.
Stegemann S, Vishwanath S, Kumar R, Cade D, Lowery M, Hutchison K, Michael Morgen M, Goodwin A, Lee C.(2016) Capsugel white paper.
Structure-based virtual screening, molecular docking, ADMET and molecular simulations to develop benzoxaborole analogs as potential inhibitor against Leishmania donovani trypanothione reductase.
Pandey RK, Kumbhar BV, Sundar S, Kunwar A, Prajapati VK. (2016) J. Receptors and Signal Transduction. 
Integration of Life-Stage Physiologically-Based Pharmacokinetic (PBPK) Models with Adverse Outcome Pathways (AOPs) and Environmental Exposure Models to Screen for Environmental Hazards.
El-Masri H, Kleinstreuer N, Hines RN, Adams L, Tal T, Isaacs K, Wetmore BA, Tan Y. (2016), Tox. Sci., online May 4. 
In silico screening of novel inhibitors of M17 Leucine Amino Peptidase (LAP) of Plasmodium vivax as therapeutic candidate.
Rout S, RK Mahapatra RK. (2016) Biomedicine & Pharmacotherapy, 82, 192-201. 
BDDCS, the Rule of 5 and drugability.
Benet LZ, Hosey CM, Ursu O, Oprea TI. (2016) Adv. Drug Delivery Reviews, 101, 89-98. 
Impact of curcumin on the pharmacokinetics of rosuvastatin in rats and dogs based on the conjugated metabolites.
Zhou X, Zhang F, Chen C, Guo Z, Liu J, Yu J, Xu Y, Zhong D, Jiang H. (2016) Xenobiotica, online May 13. 
Synthesis and Preclinical Evaluation of Sulfonamido based [11C-Carbonyl]-Carbamates and Ureas for Imaging Monoacylglycerol Lipase.
Wang L, Mori W, Cheng R, Yui J, Hatori A, Ma L, Zhang Y, Rotstein BH, Fujinaga M, Shimoda Y, Yamasaki T, Xie L, Nagai Y, Minamimoto T, Higuchi M, Vasdev N, Zhang M, Liang SH. (2016) Theranositcs, 6(8), 1145-1159. 
Development of In Vitro In Vivo Correlation Models For Clopidogrel Tablets To Describe Administration Under Fasting And Fed Conditions.
Savu SN, Silvestro L, Mirioiu C, Anuta V. (2016) Farmacia, 64, 2. 
Introduction to Cheminformatics.
Wishart DS. (2016) Current Protocols in Bioinformatics, published online: March 24.
Quantitative structure-retention relationship of selected imidazoline derivatives on alpha1-acid glycoprotein column.
Filipic S, Ruzic D, Vucicevic J, Nikolic K, Agbaba D. (2016) J. Pharm. Biomed. Analysis, online March 3.
Computational prediction of formulation strategies for beyond-rule-of-5 compounds. 
Bergstrom CAS, Charman WN, Porter CJH. (2016) Adv. Drug Delivery Reviews, online Feb. 27.
Novel nonquaternary reactivators showing reactivation efficiency for soman-inhibited human acetylcholinesterase.
Wei Z, Liu Y, Wang Y, Li W, Zhou X, Zhao X, Zhao J, Huang C, Li X, Liu J, Zheng Z, Li S. (2016) Toxicology Letters, 246, 1-6.
Synthesis and Evaluation of Novel Radioligands Based on 3-[5-(Pyridin-2-yl)-2H-tetrazol-2-yl]benzonitrile for Positron Emission Tomography Imaging of Metabotropic Glutamate Receptor Subtype 5.
Shimoda Y, Yamasaki T, Fujinaga M, Ogawa M, Kurihara Y, Nengai N, Kumata K, Yui J, Hatori A, Xie L, Zhang Y, Kawamu K, Zhang M. (2016) J. Med. Chem., 59 (8), 3980–3990.
Exploring dual inhibitory role of febrifugine analogues against Plasmodium utilizing structure-based virtual screening and molecular dynamic simulation.
Pandey RK, Narula A, Naskar M, Srivastava S, Verma P, Malik R, Shah P, Prajapatia VK. (2016) J. Biomolecular Structure and Dynamics, published online: April 18.
In vitro and in vivo evaluations of the P-glycoprotein-mediated efflux of dibenzoylhydrazines.
Miyataa K, Nakagawa Y, Kimura Y, Ueda K, Akamatsua M. (2016) Toxiclogy and Applied Pharmacology, 298, 40-47.
Novel S1P1 receptor agonists – Part 5: From amino-to alkoxy-pyridines.
Bolli MH, Lescop C, Birker M, de Kanter R, Hess P, Kohl C, Nayler O, Rey M, Sieber P, Velker J, Weller T, Steiner B. (2016) Eur. J. Med. Chem., 115, 326-341.
Provenance of Computers in Pharmacy.
Bandameedi R. (2016) Clin Pharmacol Biopharm, 5:153.
Pharmacokinetic evaluation of cefdinir-loaded floating alginate beads in rabbits using LC–MS/MS.
Praveen R, Singh SK, Ranjan P, Verma P. (2016) J. Pharm. Invest. Online March 5.
Development of a Physiologically Based Pharmacokinetic/Pharmacodynamic Model to Predict the Impact of Genetic Polymorphisms on the Pharmacokinetics and Pharmacodynamics Represented by Receptor/Transporter Occupancy of Central Nervous System Drugs.
Alqahtani S, Kaddoumi A. (2016) Clinical Pharmacokinetics, online February 25.
New design of nucleotide excision repair (NER) inihibitors for combination cancer therapy.
Gentile F, Tuszynskia JA, Barakat KH. (2016) J. Mol. Graphics and Modeling, 65, 71-82.
Use of Modeling and Simulation Tools for Understanding the Impact of Formulation on the Absorption of a Low Solubility Compound: Ciprofloxacin.
Marilyn Martinez M, Mistry B, Lukacova V, Polli J, Hoag S, Dowling T, Kona R, Fahmy R.(2016) AAPS J. Online April 26.
In vivo in silico pharmacokinetic simulation studies of carvedilol-loaded nanocapsules using GastroPlus™.
George JK, Singh SK, Verma PRP.(2016) Therapeutic Delivery, 7(5), 305-318.
Characterizing the Dissolution Profiles of Supersaturable Salts, Cocrystals, and Solvates to Enhance In Vivo Oral Absorption.
Hisada N, Takano R, Takata N, Shiraki K, Ueto T, Tanida S, Kataoka M, Yamashita S.(2016) Eur J Pharm Biopharm. Online April 7.
Software and Web Resources for Computer-Aided Molecular Modeling and Drug Discovery.
Yadav DK, Rai R, Pratap R, Singh H.(2016) Chemometrics Applications and Research: QSAR in Medicinal Chemistry, ed. By Andrew G. Mercader, Pablo R. Duchowicz, and PM Sivakumar.
Advantage of the Dissolution/Permeation System for Estimating Oral Absorption of Drug Candidates in the Drug Discovery Stage.
Miyaji Y, Fujii Y, Takeyama S, Kawai Y, Kataoka, M‡, Takahashi M, Yamashita S.(2016) Mol. Pharmaceutics, 13 (5), pp 1564–1574.
Identification of Novel Potential Inhibitors of Aldose Reductase: A Multistage Computational Filtering Approach.
Joseph JM, Kesherwani M, Velmurugan D. (2016) Recent Advance in Diabetes Treatment, Avid Science, ebook.
Physiologically Based Absorption Modeling to Impact Biopharmaceutics and Formulation Strategies in Drug Development—Industry Case Studies.
Kesisoglou F, Chung J, van Asperen J, Heimbach T. (2016) J. Pharmaceutical Sciences, online 23 Jan.
LC-ESI-MS/MS estimation of loratadine-loaded self-nanoemulsifying drug delivery systems in rat plasma: Pharmacokinetic evaluation and computer simulations by GastroPlus™.
Verma S, Singh SK. (2016) Journal of Pharmaceutical and Biomedical Analysis, 124, 10-21.
Estimating Margin of Exposure to Thyroid Peroxidase Inhibitors Using High-throughput In Vitro Data, High-throughput Exposure Modeling, and Physiologically-Based Pharmacokinetic/Pharmacodynamic Modeling.
Leonard JA, Tan Y, Gilbert M, Isaacs K, El-Masri, H. (2016) Toxicological Sciences, 151, 57-70.
Design and synthesis of some new 1-phenyl-3/4-[4-(aryl/heteroaryl/alkyl-piperazine1-yl)-phenyl-ureas as potent anticonvulsant and antidepressant agents.
Mishra CB, Kumari S, Tiwar M. (2016) Archives of Pharmacal Research, online February 18.
Acute Toxicity Tests: Tools for Assessment of Toxicological Effects of Plants.
Balogun ST, Sandabe UK, Jibrin J, Ibrahim E, Fehintola FA. (2016) International Journal of Indigenous Medicinal Plants, ISSN: 2051-4263, Vol.48, Issue 1.
Predicting biopharmaceutical performance of oral drug candidates–Extending the Volume to Dissolve Applied Dose concept
Muenster U, Mueck W, van der Mey D, Schlemmer K, Greschat-Schade S, Haerter M, Pelzetter C, Pruemper C, Verlage J, Goeller AH, Ohm A. (2016) Euro. J. Pharm. And Biopharm., available online March 5.
Development of 3,5-Dinitrobenzylsulfanyl-1,3,4-Oxadiazoles and Thiadiazoles as Selective Antitubercular Agents Active Against Replicating and Nonreplicating Mycobacterium tuberculosis.
Karabanovich G, Zemanová J, Smutný T, Székely R, Šarkan M, Centárová I, Vocat A, Pávková I, Conka P, Nemecek J, Stolaríková J, Vejsová M, Vavrova K, Klimešová V, Hrabalek A, Pavek P, Cole ST, Mikušová K, and Roh J. (2016) J. Med. Chem. web pub. Date March 5.
Radiosynthesis and evaluation of N-(3,4-dimethylisoxazol-5-yl)piperazine-4-[4-(4-fluorophenyl)thiazol-2-yl]-1-[11C]carboxamide for in vivo positron emission tomography imaging of fatty acid amide hydrolase in brain.
Shimoda Y, Yui Y, Zhang Y, Hatori A, Ogawa M, Fujinaga M, Yamasaki T, Xie L, Kumata K, Zhang MR. (2015) RSC Adv., 5, 106122-106127.
Chromatographic lipophilicity as a predictor of antiproliferative activity of 17-picolyl and 17-picolinylidene androstane derivatives toward prostate cancer.
Kovacevic SZ, Podunavac-Kuzmanovic SO, Jevric LR, Djurendic EA, Ajdukovic JJ, Jovanov PT. (2015) APTEFF, 46, 1-269. 
Evaluations of imidazolium ionic liquids as novel skin permeation enhancers for drug transdermal delivery.
Zhang D, Wang H, Cui X, Wang C. (2016) Pharmaceutical Development and Technology, published online Jan 13. 
Discovery of novel S1P 2 antagonists, part 3: Improving the oral bioavailability of a series of 1, 3-bis (aryloxy) benzene derivatives.
Kusumia K, Shinozakib K, Yamauraa Y, Hashimotoa A, Kurataa H, Naganawaa A, Otsukia K, Matsushitaa T, Sekiguchia T, Kakuuchia A, Yamamoto H, Seko T. (2016) Bioorg. & Med. Chem. Lett., 26(4), 1209-1213. 
Ferulic acid-carbazole hybrid compounds: combination of cholinesterase inhibition, antioxidant and neuroprotection as multifunctional anti-Alzheimer agents.
Fang L, Chen M, Liu Z, Fang X, Gou S, Chen L. (2016) Bioorg. & Med. Chem. Lett., 24(4), 886-893. 
Febrifugine analogues as Leishmania donovani trypanothione reductase inhibitors: binding energy analysis assisted by molecular docking, ADMET and molecular dynamics simulation.
Pandey RK, Kumbhar BV, Srivastava S, Malik R, Sundar S, Kunwar A, Prajapati VK. (2016) Journal of Biomolecular Structure and Dynamics, online 3 Jan. 
A Study on in-silico Analysis of Phytochemicals targeting the proteins of Hepatitis B and C Virus.
Vani GS and Rajarajan S. (2015) Int.J.Curr.Microbiol.App.Sci 4(12): 683-691. 
Development of a unified dissolution and precipitation model and its use for the prediction of oral drug absorption.
Jakubiak P, Wagner B, Grimm HP, Petrig-Schaffland J, Schuler F, and Alvarez-Sanchez R. (2016) Mol. Pharm., 13(2), 586-598. 
N-(3, 4-Dimethylisoxazol-5-yl) piperazine-4-[4-(2-fluoro-4-[11C] methylphenyl) thiazol-2-yl]-1-carboxamide: a promising positron emission tomography ligand for fatty acid amide hydrolase.
Shimoda Y, Fujinaga M, Hatori A, Yui J, Zhang Y, Nengaki N, Kurihara Y, Yamasaki T,Xie L, Kumata K, Ishiia H, Zhang M. (2016) Bioorg. & Med. Chem., 24(4), 627-634. 
Tales from the war on error: the art and science of curating QSAR data.
Waldman M, Fraczkiewicz R, and Clark RD. (2015) J Comput Aided Mol Des. 29(9), 897-910.
Discovery of new acetylcholinesterase inhibitors with small core structures through shape-based virtual screening
Chen Y, Liu Z, Fu T, Li W, Xu X, Sun H. Bioorg. & Med. Chem. Lett., 2015, 25, 3442-3446.
Assessment of in silico models for acute aquatic toxicity towards fish under REACH regulation.
Cappelli CI, Cassano A, Golbamaki A, Lombardo A,Colafranceschi M, Benfenati E. SAR and QSAR in Environmental Research, online Nov. 2015.
Benzazaborinines as novel bioisosteric replacements of naphthalene: propranolol as an example.
Rombouts FJR, Tovar F, Austin N, Tresadern G, Trabanco AA. J. Med. Chem., Just Accepted Manuscript, Nov. 13, 2015.
Pharmacologic Activities of 3'-Hydroxypterostilbene: Cytotoxic, Anti-Oxidant, Anti-Adipogenic, Anti-Inflammatory, Histone Deacetylase and Sirtuin 1 Inhibitory Activity.
Takemoto JK, Remsberg CM, Davies NM. J. Pharm. Pharm. Sci 18(4) 713-727, 2015.
Analysis of Intra- and Intersubject Variability in Oral Drug Absorption in Human Bioequivalence Studies of 113 Generic Products.
Sugihara M, Takeuchi S, Sugita M, Higaki K, Kataoka M,Yamashita S. Mol. Pharmaceutics, Article ASAP Nov. 15, 2015. 
Tools for early prediction of drug loading in lipid-based formulations.
Alskar LC, Porter CJH, Bergstrom CAS. Mol. Pharmaceuticals, web., Nov. 15, 2015.
A review of the current state of the art of physiologically-based tests for measuring human dermal in vitro bioavailability of polycyclic aromatic hydrocarbons (PAH) in soil.
Beriro DJ, Cave MR, Wragg J, Thomas R,Wills G, Evansc F. J. Hazardous Materials, Available online 18 November 2015. 
The use of computational chemistry to predict toxicity of antioxidants food additives and its metabolites as a reference for food safety regulation.
Damayanti S, Permana J, Tjahjono DH. Der Pharma Chemica, 2015, 7(9):174-181. 
Novel derivatives of nitro-substituted salicylic acids: Synthesis, antimicrobial activity and cytotoxicity.
Paraskevopoulos G,Krátký M,Mandíková J, Trejtnar F, Stolaríková J, Pávek P,Besra G, Vinšová J. Bioorg. and Med. Chem., Available online 24 October 2015. 
In vitro anticancer properties and biological evaluation of novel natural alkaloid jerantinine B.
Qazzaz ME, Raja VJ, Lim K, Kam T, Lee JB, Gershkovich P, Bradshaw TD. Cancer Letters, online Oct. 26, 2015.
The evolution and future of environmental partition coefficients.
Mackay D, Celsie AKD, Parnis JM. Environmental Reviews, published on the web 04 November 2015.
Discovery of New Scaffolds from Approved Drugs as Acetylcholinesterase Inhibitors
Chen, Y, Xu X, Fu T, Li W, Liu Z, Sun H. RSC Adv., 2015,5, 90288-90294.
Development of Physiologically Based Pharmacokinetic/Pharmacodynamic Model for Indomethacin Disposition in Pregnancy.
S Alqahtani, A Kaddoumi , PLOS One, October 2015.
Role of computer-aided drug design in modern drug discovery.
Macalino, SJY, Gosu V, Hong S, and Choi S. (2015) Archives of Pharmacal Research 38(9), 1686-1701.
Lipidic dispersion to reduce food dependent oral bioavailability of fenofibrate: in vitro, in vivo and in silico assessments
O’Shea JP, Faisal W, Ruane-O’Hora T, Devine, KJ, Kostewicz ES, O’Driscolla CM, and, Griffin BT (2015) European J Pharmaceutics and Biopharmaceutics, 96, 207-216. 
Development of a Physiologically Based Pharmacokinetic/Pharmacodynamic Model to Identify Mechanisms Contributing to Entacapone Low Bioavailability.
Alqahtani S and Kaddoumi A. (2015) Biopharmaceutics & Drug Disposition, accepted online.
Homology Modeling, Molecular Dynamic Simulation and In Silico Screening of Activator for the Intensification of Human Sirtuin Type 1 (SIRT1) By Novel 1, 3, 4-Thiadiazole Derivatives-A Potential Antiaging Approach.
Saha S, Rai A, and Raj V. (2015) J Bioanal Biomed, Volume 7(4), 97-103.
Intestinal solubility and absorption of poorly water soluble compounds: predictions, challenges and solutions.
Fagerberg JH and Bergström CAS. (2015) Therapeutic Delivery online August.
Using Cheminformatics in Drug Discovery.
Lawless MS, Waldman M, Fraczkiewicz R, and Clark RD. (2015) Handbook of Experimental Pharmacology, Springer. 
Identification of a major radiometabolite of [11C]PBB3.
Hashimotoa H, Kawamuraa K, Takeia M, Igarashia N, Fujishiroa T, Shiomia S, Watanabea R, Mutoa M, Furutsukaa K, Itoa T, Yamasakia T, Yuia J, Nemotoa K, Kimuraa Y, Higuchia M, and Zhanga M-R. (2015) Nuclear Medicine and Biology, accepted online.
Physical Stability of Drugs after Storage Above and Below the Glass Transition Temperature: Relationship to Glass-Forming Ability.
Alhalaweha A, Alzghoulb A, Mahlina D, and Bergström, CAS. (2015) International Journal of Pharmaceuticals, 405(1), 312-317. 
Marine Drug Discovery Database (MDDD) – A Database of In silico Predicted Physico-Chemical, Drug Likeness and Toxicological Properties of Marine Compounds.
Sripathy R, Vidya A, Balasubramanian V, Arokiaraj A, Ramchand CN, and Sundararaman M. (2015) Journal of Advanced Bioinformatics Applications and Research, 6(2), 33-44. 
Discovery of novel S1P2 antagonists. Part 2: Improving the profile of a series of 1,3-bis(aryloxy)benzene derivatives. 
Kusumia K, Shinozakib K, Yamauraa Y, Hashimotoa A, Kurataa H, Naganawaa A, Uedac H, Otsukia K, Matsushitaa T, Sekiguchia T, Kakuuchia A, and Sekoc T. (2015) Bioorg. Med. Chem. Letters online 8 Sept. 
1,4-Oxazine beta-secretase (BACE1) inhibitors: from hit generation to orally bioavailable brain penetrant leads.
Rombouts FJR, Tresadern G, Delgado O, Lamenca CM, Van Gool M, García-Molina A, De Diego SAA, Oehlrich D, Prokopcova H, Alonso JM, Austin N, Borghys H, Van Brandt S, Surkyn M, De Cleyn M, Vos A, Alexander R, Macdonald GJ, Moechars D, Gijsen HJM, and Trabanco AA. (2015) J. Med. Chem. just accepted.
Experimental and Computational Prediction of Glass Transition Temperature of Drugs
Alzghoul A,Alhalaweh A,Mahlin D, Bergstrom CAS. J. Chem. Info. Model (2014), 54 (12), 3396-3403
Acute toxicity prediction in multiple species by leveraging mechanistic ToxCast mitochondrial inhibition data and simulation of oral bioavailability.
Bhhatarai B, Wilson DM, Bartels MJ, Chaudhuri S, Price PS, Carney EW. (2015) Toxicol Sci. Jul 2.
QSAR studies and design of new analogs of vitamin E with enhanced antiproliferative activity on MCF-7 breast cancer cells
Gagic Z, Nikolic K, Ivkovic B, Filipic S, and Agbaba, D. (2015) J Taiwan Inst Chem Eng August 20 online.
Effect of SI-591, a new class of cathepsin K inhibitor with peptidomimetic structure, on bone metabolism in vitro and in vivo

Fujii T, Ishikawa M, Kubo A, and Tanaka Y. (2015) Bone August 20 online. - See more at: http://www.simulations-plus.com/publication.aspx?pID=13#sthash.GyXXaI1V.dpuf

A Workflow to Investigate Exposure and Pharmacokinetic Influences on High-Throughput in Vitro Chemical Screening Based on Adverse Outcome Pathways.

Phillips MB, Leonard JA, Grulke CM, Chang DT, Edwards SW, Brooks R, Goldsmith MR, El-Masri H, Tan YM. (2015) Environ Health Perspect. May 15.
An in silico expert system for the identification of eye irritants.
Verma RP, Matthews EJ. (2015) SAR QSAR Environ Res. May;26(5):383-95.
In silico prediction of hERG inhibition.
Jing Y, Easter A, Peters D, Kim N, Enyedy IJ. (2015) Future Med Chem. Apr;7(5):571-86.
In silico optimization of pharmacokinetic properties and receptor binding affinity simultaneously: a 'parallel progression approach to drug design' applied to ß-blockers.
Advani P, Joseph B, Ambre P, Pissurlenkar R, Khedkar V, Iyer K, Gabhe S, Iyer RP, Coutinho E. (2015) J Biomol Struct Dyn. May 20:1-15.
Predicting the extent of metabolism using in vitro permeability rate measurements and in silico permeability rate predictions.
Hosey CM, Benet LZ. (2015) Mol Pharm. May 4;12(5):1456-66.
5-Aryl-1H-pyrazole-3-carboxylic acids as selective inhibitors of human carbonic anhydrases IX and XII.

Cvijetic IN, Tançb M, Juranicc IO, Verbicd TZ, Supuranb CT, Drakulicc BJ. (2015) Bioorganic & Med. Chem. June 4

Discovery of a Potent, Orally Available Dual CysLT1 and CysLT2 Antagonist with Dicarboxylic Acid.

Itadani S, Takahashi S, Ima M, Sekiguchi T, Aratani Y, Egashira H, Matsumura N, Inoue A, Yonetomi Y, Fujita M, Nakayama Y, Takeuchi J. (2015) Bioorganic & Med. Chem. Mar 7
The importance of critical micellar concentration for the prediction of solubility enhancement in biorelevant media.
Ottaviani G, Wendelspiess S, Alvarez-Sanchez R. (2015) Mol Pharm. Feb 9.
The influence of salt chaotropicity, column hydrophobicity and analytes’ molecular properties on the retention of pramipexole and its impurities.
Vemic A, Kalinic M, Eric S, Malenovica A, Medenicac M. (2015) J. of Chromatography Feb. 1
Evaluation and comparison of benchmark QSAR models to predict a relevant REACH endpoint: The bioconcentration factor (BCF).
Gissi A, Lombardo A, Roncaglioni A, Gadaleta D, Mangiatordi GF, Nicolotti O, Benfenati E. (2015) Environ Res. Jan 20;137C:398-409
Prediction of blood-brain barrier permeation of a-adrenergic and imidazoline receptor ligands using PAMPA technique and quantitative-structure permeability relationship analysis.
Vucicevic J, Nikolic K, Dobricic V, Agbaba D. (2015) Eur J Pharm Sci. 68C:94-105
Comparison of in silico tools for evaluating rat oral acute toxicity.
Diaza RG, Manganelli S, Esposito A, Roncaglioni A, Manganaro A, Benfenati E. (2015) SAR QSAR Environ Res. Jan 8:1-27
Design, Synthesis and Pharmacological evaluation of N-[4-(4-(alkyl/aryl/heteroaryl/)-piperazin-1-yl)-phenyl]-carbamic acid ethyl ester derivatives as novel anticonvulsant agents.
Kumari S, Mishra CB, Tiwari M. (2015) Bioorganic & Medicinal Chemistry Letters Jan. 9
Computational classification models for predicting the interaction of drugs with P-glycoprotein and breast cancer resistance protein.
Eric S, Kalinic M, Ilic K, Zloh M. (2014) SAR QSAR Environ Res. 25(12):955-82
Targeting pharmacoresistant epilepsy and epileptogenesis with a dual-purpose antiepileptic drug.
Doeser A, Dickhof G, Reitze M, Uebachs M, Schaub C, Pires NM, Bonifácio MJ, Soares-da-Silva P, Beck H. (2014) Brain. Dec 2.
Estimation of the chemical-induced eye injury using a weight-of-evidence (WoE) battery of 21 artificial neural network (ANN) c-QSAR models (QSAR-21): Part I: Irritation potential.
Verma RP, Matthews EJ. (2014) Regul Toxicol Pharmacol. pii: S0273-2300(14)00286-4
Estimation of the chemical-induced eye injury using a Weight-of-Evidence (WoE) battery of 21 artificial neural network (ANN) c-QSAR models (QSAR-21): Part II: Corrosion potential.
Verma RP, Matthews EJ. (2014) Regul Toxicol Pharmacol. pii: S0273-2300(14)00297-9
Isoxazolotacrines as non-toxic and selective butyrylcholinesterase inhibitors for Alzheimer's disease.
Cherif O, Allouche F, Chabchoub F, Chioua M, Soriano E, Yañez M, Cacabelos R, Romero A, López MG, Marco-Contelles J. (2014) Future Med Chem. 6(17):1883-91.
Xyloketal B, a marine compound, acts on a network of molecular proteins and regulates the activity and expression of rat cytochrome P450 3a: a bioinformatic and animal study.

Su J, Chang C, Xiang Q, Zhou ZW, Luo R, Yang L, He ZX, Yang H, Li J, Bei Y, Xu J, Zhang M, Zhang Q, Su Z, Huang Y, Pang J, Zhou SF. (2014) Drug Des Devel Ther. 8:2555-602.

Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology to Improve in silico pKa Prediction.

Fraczkiewicz R, Lobell M, Göller AH, Krenz U, Schoenneis R, Clark RD, Hillisch A. (2014) J. Chem. Inf. Model. (Just Accepted Manuscript)
Formulation of the Microbicide INP0341 for In Vivo Protection against a Vaginal Challenge by Chlamydia trachomatis.
Pedersen C, Slepenkin A, Andersson SB, Fagerberg JH, Bergström CA, Peterson EM. (2014) PLoS One. Oct 30;9(10)
Relationships between the antidotal efficacy and structure, PK/PD parameters and bio-relevant molecular descriptors of AChE reactivating oximes: inclusion and integration to biopharmaceutical classification systems.
Voicu V, Radulescu FS, Medvedovici A. (2014) Expert Opin Drug Metab Toxicol. Nov 6:1-15
Three-Dimensional Quantitative Structure-Activity Relationship Analysis for Human Pregnane X Receptor for the Prediction of CYP3A4 Induction in Human Hepatocytes: Structure-Based Comparative Molecular Field Analysis.
Handa K, Nakagome I, Yamaotsu N, Gouda H, Hirono S. (2014) J Pharm Sci. Nov 7
A combination of pharmacophore modeling, molecular docking, and virtual screening for P2Y12 receptor antagonists from Chinese herbs.
He Y, Jiang L, Yang Z, Qiao Y, Zhang YL. (2014) Canadian J. Chem. Nov 18
Ranking the binding energies of p53 mutant activators and their ADMET properties.
Omar SI, Tuszynski J. (2014) Chem Biol Drug Des. Nov 19.
Concomitant intake of alcohol may increase the absorption of poorly soluble drugs.
Fagerberg JH, Sjögren E, Bergström CAS. (2014) Eur. J. Pharm. Sci. 67:12-20
Imidazole aldoximes effective in assisting butyrylcholinesterase catalysis of organophosphate detoxification.
Sit RK, Fokin VV, Amitai G, Sharpless KB, Taylor P, Radic Z. (2014) J Med Chem. Feb 27;57(4):1378-89.
Improving genetic programming for the prediction of pharmacokinetic parameters.
Vanneschi L. (2014) Memetic Computing Oct 26
A new in vitro system for evaluation of passive intestinal drug absorption: Establishment of a double artificial membrane permeation assay.
Kataoka M, Tsuneishi S, Maeda Y, Masaoka Y, Sakuma S, Yamashita S. (2014) Eur J Pharm Biopharm. Oct 7
Eslicarbazepine and the enhancement of slow inactivation of voltage-gated sodium channels: A comparison with carbamazepine, oxcarbazepine and lacosamide.
Hebeisen S, Pires N, Loureiro AI, Bonifácio MJ, Palma N, Whyment A, Spanswick D, Soares-da-Silva P. (2014) Neuropharmacology. Sep 19;89C:122-135
The Poorly Membrane Permeable Antipsychotic Drugs Amisulpride and Sulpiride Are Substrates of the Organic Cation Transporters from the SLC22 Family.
Dos Santos Pereira JN, Tadjerpisheh S, Abed MA, Saadatmand AR, Weksler B, Romero IA, Couraud PO, Brockmöller J, Tzvetkov MV. (2014) AAPS J. Aug 26.
In Silico Prediction of Major Drug Clearance Pathways by Support Vector Machines with Feature-Selected Descriptors.
Toshimoto K, Wakayama N, Kusama M, Maeda K, Sugiyama Y, Akiyama Y. (2014) Drug Metab Dispos. Aug 14
Synthesis of a novel universal opioid receptor agonist with the 1,3,5-trioxazatriquinane skeleton and its pharmacologies.
Hirayamaa S, Wadaa N, Kurodaa N, Iwaia T, Yamaotsua N, Hironoa S, Fujiia H, Nagasea H. (2014) Bioorganic Med. Chem. Lett. Aug 12
Discovery of furan-2-carbohydrazides as orally active glucagon receptor antagonists.
Hasegawa F, Niidome K, Migihashi C, Murata M, Negoro T, Matsumoto T, Kato K, Fujii A. (2014) Bioorg Med Chem Lett. Jul 24
The acute effects of daily nicotine intake on heart rate - A toxicokinetic and toxicodynamic modelling study.

Gajewska M, Worth A, Urani C, Briesen H, Schramm KW. (2014) Regul Toxicol Pharmacol. Jul 24;70(1):312-324

Physiologically based pharmacokinetic modeling for assessing the clinical drug-drug interaction of alisporivir.

Xia B, Barve A, Heimbach T, Zhang T, Gu H, Wang L, Einolf H, Alexander N, Hanna I, Ke J, Mangold JB, He H, Sunkara G. (2014) Eur J Pharm Sci. Jul 4

Maximum Entropy in Drug Discovery.
Tseng CY, Tuszynski J. (2014) Entropy 16:3754-3768

Predicting when Biliary Excretion of Parent Drug is a Major Route of Elimination in Humans.
Hosey CM, Broccatelli F, Benet LZ. (2014) AAPS J. Jul 9.
Computational Predictions of Glass-Forming Ability and Crystallization Tendency of Drug Molecules.
Alhalaweh A, Alzghoul A, Kaialy W, Mahlin D, Bergström CA. (2014) Mol Pharm. Jul 11.
Synthesis and Antioxidant Activity Evaluation of New Compounds from Hydrazinecarbothioamide and 1,2,4-Triazole Class Containing Diarylsulfone and 2,4-Difluorophenyl Moieties.
Barbuceanu SF, Ilies DC, Saramet G, Uivarosi V, Draghici C, Radulescu V. (2014) Int. J. Mol. Sciences 15:10908-10925
Comparison of in silico models for prediction of Daphnia magna acute toxicity.
Golbamaki A, Cassano A, Lombardo A, Moggio Y, Colafranceschi M, Benfenati E. (2014) SAR QSAR Environ Res. Jun 9:1-22.
Non-linear assessment of anticancer activity of 17-picolyl and 17-picolinylidene androstane derivatives - Chemometric guidelines for further syntheses.
Kovacevic SZ, Podunavac-Kuzmanovic SO, Jevric LR, Djurendic EA, Ajdukovic JJ. (2014) Eur J Pharm Sci. Jun 11.
A tutorial for analysing the cost-effectiveness of alternative methods for assessing chemical toxicity: the case of acute oral toxicity prediction.
Norlen H, Worth AP, Gabbert S. (2014) Altern Lab Anim. May;42(2):115-27.
Using beta binomials to estimate classification uncertainty for ensemble models.
Clark RD, Liang W, Lee AC, Lawless MS, Fraczkiewicz R, Waldman M. (2014) J. of Cheminfo. 6:34
BU08073 a Buprenorphine Analog with Partial Agonist Activity at mu Receptors in vitro but Long-Lasting Opioid Antagonist Activity in vivo in Mice.
Khroyan TV, Wu J, Polgar WE, Cami-Kobeci G, Fotaki N, Husbands SM, Toll L. (2014) Br J Pharmacol. Jun 5
N-(furan-2-ylmethyl)-N-methylprop-2-yn-1-amine (F2MPA): A Potential Cognitive Enhancer with MAO Inhibitor Properties.
Di Giovanni G, García I, Colangeli R, Pierucci M, Rivadulla ML, Soriano E, Chioua M, Della Corte L, Yáñez M, De Deurwaerdère P, Fall Y, Marco-Contelles J. (2014) CNS Neurosci Ther. May 21
Synthesis and in silico studies of pyrrolidine sulfonamide based dipeptides as ß-gluscosidase inhibitors.
Santosh Kumara B, Guru Prasad AR, Madhu G, Raveendra Reddy P, Ravindranath LK. (2014) Annales Pharmaceutiques Françaises Mar. 27
Differential effects of methoxy group on the interaction of curcuminoids with two major ligand binding sites of human serum albumin.
Sato H, Chuang VT, Yamasaki K, Yamaotsu N, Watanabe H, Nagumo K, Anraku M, Kadowaki D, Ishima Y, Hirono S, Otagiri M, Maruyama T. (2014) PLoS One, Feb 3;9(2):e87919
Lipophilicity indices derived from the liquid chromatographic behavior observed under bimodal retention conditions (reversed phase/hydrophilic interaction): Application to a representative set of pyridinium oximes.
Voicu V, Sârbu C, Tache F, Micale F, Radulescu SF, Sakurada K, Ohta H, Medvedovici A. (2014) Talanta 122:172-179

Metabolism and physiologically based pharmacokinetic modeling of flumioxazin in pregnant animals.
Takaku T, Nagahori H, Sogame Y. (2014) Toxicol Appl Pharmacol. Apr 6

Differential effects of methoxy group on the interaction of curcuminoids with two major ligand binding sites of human serum albumin.
Sato H, Chuang VT, Yamasaki K, Yamaotsu N, Watanabe H, Nagumo K, Anraku M, Kadowaki D, Ishima Y, Hirono S, Otagiri M, Maruyama T. (2014) PLoS One, Feb 3;9(2):e87919

Synthesis and in silico studies of pyrrolidine sulfonamide based dipeptides as ß-gluscosidase inhibitors.
Santosh Kumara B, Guru Prasad AR, Madhu G, Raveendra Reddy P, Ravindranath LK. (2014) Annales Pharmaceutiques Françaises Mar. 27 

Diaromatic sulfur-containing ‘naphthenic’ acids in process waters.
Westa CE, Scarlett AG, Tonkina A, O’Carroll-Fitzpatricka D, Pureveenb J, Tegelaarb E, Gieleciakc R, Hagerc D, Petersene K, Tollefsene KE, Rowlanda SJ. (2013) Water Research Nov. 1
Purely in-silico BCS classification: Science based quality standards for the world's drugs.
Dahan A, Wolk O, Kim YH, Ramachandran C, Crippen GM, Takagi T, Bermejo M, Amidon GL. (2013) Mol Pharm. Oct 4
Bioisosteric approach in designing new monastrol derivatives: An investigation on their ADMET prediction using in silico derived parameters.
Hassan SF, Rashid U, Ansari FL, Ul-Haq Z. (2013) J Mol Graph Model. 45C:202-210
Is the full potential of the Biopharmaceutics Classification System reached?
Bergström CA, Andersson SB, Fagerberg JH, Ragnarsson G, Lindahl A. (2013) Eur J Pharm Sci. Sept. 25
Validation of quantitative structure–activity relationship models to predict water-solubility of organic compounds.
Cappelli CI, Manganelli S, Lombardo A, Gissi A, Benfenati E. (2013) Science of the Total Environment 463-64:781-89
Dendritic Cell Immunoreceptor Is a New Target for Anti-AIDS Drug Development: Identification of DCIR/HIV-1 Inhibitors.
Lambert AA, Azzi A, Lin SX, Allaire G, St-Gelais KP, Tremblay MJ, Gilbert C. (2013) PLOS ONE
Evaluation and Optimisation of Current Milrinone Prescribing for the Treatment and Prevention of Low Cardiac Output Syndrome in Paediatric Patients After Open Heart Surgery Using a Physiology-Based Pharmacokinetic Drug-Disease Model.
Vogt W. (2013) Clin Pharmacokinet. Jul 10
Similarity-based virtual screening for microtubule stabilizers reveals novel antimitotic scaffold.
Ayouba AT, Klobukowskia M, Tuszynski J. (2013) J. of Mol. Graphics and Model. June 25
Oral delivery of anticancer drugs: Challenges and opportunities.
Thanki K, Gangwal RP, Sangamwar AT, Jain S. (2013) J. Control. Release 170(1):15-40
A Computational Drug-Target Network for Yuanhu Zhitong Prescription.
Xu H, Tao Y, Lu P, Wang P, Zhang F, Yuan Y, Wang S, Xiao X, Yang H, Huang L. (2013) Evidence-Based Complementary and Alternative Medicine, Article ID 658531
Docking and in silico ADMET studies of noraristeromycin, curcumin and its derivatives with Plasmodium falciparum SAH hydrolase: A molecular drug target against malaria.
Singh DB, Gupta MK, Singh DV, Singh SK, Misra K. (2013) Interdiscip Sci. Mar;5(1):1-12
Interaction of Silymarin Flavonolignans with Organic Anion-Transporting Polypeptides.
Köck K, Xie Y, Hawke RL, Oberlies NH, Brouwer KL. (2013) Drug Metab Dispos. May;41(5):958-65
Three-Dimensional Quantitative Structure–Activity Relationship Analysis of Inhibitors of Human and Rat Cytochrome P4503A Enzymes.
Handa K, Nakagome I, Yamaotsu N, Gouda H, Hirono S. (2013) Drug Metab Pharmacokinet. Jan. 29
Interactions of laulimalide, peloruside, and their derivatives with the isoforms of ß-tubulin.
Gajewski MM, Tuszynski JA, Barakat K, Huzil JT, Klobukowskia M. (2013) Canadian J. Chem. Apr 2
In silico modeling to predict drug-induced phospholipidosis
Choi SS, Kim JS, Valerio Jr. LG, Sadrieh N. Toxicol. Appl. Pharmacol. 2013, in press
Optimizing Solubility and Permeability of a Biopharmaceutics Classification System (BCS) Class 4 Antibiotic Drug using Lipophilic Fragments Disturbing the Crystal Lattice.
Tehler U, Fagerberg JH, Svensson R, Larhed M, Artursson P, Bergström CA. (2013) J. Med. Chem. Feb. 25
Interaction of Silymarin Flavonolignans with Organic Anion Transporting Polypeptides (OATPs).
Kock K, Xie1 Y, Oberlies NH, Hawke RL, Brouwer KL. (2013) Drug Metab. Dispos. Feb. 11
Virtual Screening and Biological Evaluation of Inhibitors Targeting the XPA-ERCC1 Interaction.
Barakat KH, Jordheim LP, Perez-Pineiro R, Wishart D, Dumontet C, Tuszynski JA. (2012) PLoS ONE 7(12): e51329
Simulation of the pharmacokinetics of bisoprolol in healthy adults and patients with impaired renal function using whole-body physiologically based pharmacokinetic modeling
Li, G.-f., Wang, K., Chen, R., Zhao, H.-r., Yang, J., and Zheng, Q.-s. Acta Pharmacol. Sin., 33: 1359-1371, 2012.
Nilotinib preclinical pharmacokinetics and practical application toward clinical projections of oral absorption and systemic availability
Xia, B., Heimbach, T., He, H., and Lin, T.-h. Biopharmaceutics & Drug Disposition, web edition, 2012
Regioselective oxidation of phospho-NSAIDs by human cytochrome P450 and flavin monooxygenase isoforms: implications for their pharmacokinetic properties and safety.
Xie G, Wong CC, Cheng KW, Huang L, Constantinides PP, Rigas B. (2012) Br J Pharmacol. 167(1):222-32
Integrated Pharmacokinetic-Driven Approach to Screen Candidate Anticancer Drugs for Brain Tumor Chemotherapy.
Lv H, Zhang X, Sharma J, Reddy MVR, Reddy EP, Gallo JM. (2012) AAPS J. Nov. 22
Toxicological considerations of acetylcholinesterase reactivators.
Voicu V, Radulescu FS, Medvedovici A. (2012) Expert Opinion Drug Metab. and Toxicol. Nov. 24
Dynamic Change of Heme Environment in Soluble Guanylate Cyclase and Complexation of NO-Independent Drug Agents with H-NOX Domain.
Alisaraie L, Fu Y, A Tuszynski J. (2012) Chem Biol Drug Des. Oct. 24
Ethanol Effects on Apparent Solubility of Poorly Soluble Drugs in Simulated Intestinal Fluid.
Fagerberg JH, Al-Tikriti Y, Ragnarsson G, Bergström CA. (2012) Mol. Pharm. June 20
Classification of Inhibitors of Hepatic Organic Anion Transporting Polypeptides (OATPs): Influence of Protein Expression on Drug- Drug Interactions.
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