Sadra Kashef Ol Gheta, Anne Bonin, Thomas Gerlach & Andreas H. Göller. (2023) Predicting absolute aqueous solubility by applying a machine learning model for an artificially liquid-state as proxy for the solid-state. Journal of Computer-Aided Molecular Design 37:12, pages 765-789.
Crossref
Abdelmoujoud Faris, Ibrahim M. Ibrahim, Omkulthom Al kamaly, Asmaa Saleh & Menana Elhallaoui. (2023) Computer-Aided Drug Design of Novel Derivatives of 2-Amino-7,9-dihydro-8H-purin-8-one as Potent Pan-Janus JAK3 Inhibitors. Molecules 28:15, pages 5914.
Crossref
Meriem Lamrani, Talia Serseg, Khedidja Benarous, Ibrahim Sifi & Mohamed Yousfi. (2023) Hydroxycoumarins and some Flavonoids from Pistacia atlantica Desf. as
Multi-targets Inhibitors for Alzheimer’s Disease: Molecular Docking and
ADMET Studies. Current Computer-Aided Drug Design 19:3, pages 176-191.
Crossref
K.M. Salim Andalib, Partha Biswas, Musfiqur Rahman Sakib, Md. Nazmul Hasan, Md Habibur Rahman & Ahsan Habib. (2023) Identification of novel MCM2 inhibitors from Catharanthus roseus by pharmacoinformatics, molecular docking and molecular dynamics simulation-based evaluation. Informatics in Medicine Unlocked 39, pages 101251.
Crossref
P. Sucharitha, K. Ramesh Reddy, S.V. Satyanarayana & Tripta Garg. 2022. Computational Approaches for Novel Therapeutic and Diagnostic Designing to Mitigate SARS-CoV-2 Infection. Computational Approaches for Novel Therapeutic and Diagnostic Designing to Mitigate SARS-CoV-2 Infection
335
355
.
Suraj N. Mali & Anima Pandey. (2021) Molecular Modeling Studies on 2,4-Disubstituted Imidazopyridines as Anti-Malarials: Atom-Based 3D-QSAR, Molecular Docking, Virtual Screening, In-Silico ADMET and Theoretical Analysis. Journal of Computational Biophysics and Chemistry 20:03, pages 267-282.
Crossref
Begüm Nurpelin Sağlık, Derya Osmaniye, Serkan Levent, Ulviye Acar Çevik, Betül Kaya Çavuşoğlu, Yusuf Özkay & Zafer Asım Kaplancıklı. (2021) Design, synthesis and biological assessment of new selective COX-2 inhibitors including methyl sulfonyl moiety. European Journal of Medicinal Chemistry 209, pages 112918.
Crossref
Pobitra Borah, Sangeeta Hazarika, Satyendra Deka, Katharigatta N. Venugopala, Anroop B. Nair, Mahesh Attimarad, Nagaraja Sreeharsha & Raghu P. Mailavaram. (2020) Application of Advanced Technologies in Natural Product Research: A Review with Special Emphasis on ADMET Profiling. Current Drug Metabolism 21:10, pages 751-767.
Crossref
Fengxu Wu, Yuquan Zhou, Langhui Li, Xianhuan Shen, Ganying Chen, Xiaoqing Wang, Xianyang Liang, Mengyuan Tan & Zunnan Huang. (2020) Computational Approaches in Preclinical Studies on Drug Discovery and Development. Frontiers in Chemistry 8.
Crossref
Jinwen Shan & Changge Ji. (2020) MolOpt: A Web Server for Drug Design using Bioisosteric Transformation. Current Computer-Aided Drug Design 16:4, pages 460-466.
Crossref
Suqing Zheng, Yibing Wang, Wenxin Liu, Wenping Chang, Guang Liang, Yong Xu & Fu Lin. (2019) In Silico Prediction of Hemolytic Toxicity on the Human Erythrocytes for Small Molecules by Machine-Learning and Genetic Algorithm. Journal of Medicinal Chemistry 63:12, pages 6499-6512.
Crossref
Suqing Zheng, Jun Xiong, Yibing Wang, Guang Liang, Yong Xu & Fu Lin. (2020) Quantitative Prediction of Hemolytic Toxicity for Small Molecules and Their Potential Hemolytic Fragments by Machine Learning and Recursive Fragmentation Methods. Journal of Chemical Information and Modeling 60:6, pages 3231-3245.
Crossref
Alla P. Toropova, Andrey A. Toropov & Emilio Benfenati. (2020) QSAR-Models, Validation, and IIC-Paradox for Drug Toxicity. International Journal of Quantitative Structure-Property Relationships 5:1, pages 22-43.
Crossref
Manju Mathew, Raja Chinnamanayakar & Ezhilarasi Muthuvel Ramanathan. (2020) Synthesis, Characterization, in vitro Antimicrobial Evaluation and in silico
Molecular Docking and ADME Prediction of 4-Chlorophenyl
Furfuran Derivatives bearing Pyrazole Moieties. Asian Journal of Chemistry 32:6, pages 1482-1490.
Crossref
Stephen C DeVito. (2018) The Need for, and the Role of the Toxicological Chemist in the Design of Safer Chemicals. Toxicological Sciences 161:2, pages 225-240.
Crossref
Balakumar Chandrasekaran, Sara Nidal Abed, Omar Al-Attraqchi, Kaushik Kuche & Rakesh K. Tekade. 2018. Dosage Form Design Parameters. Dosage Form Design Parameters
731
755
.
T. Hartung. 2017. Comprehensive Medicinal Chemistry III. Comprehensive Medicinal Chemistry III
150
155
.
George Lambrinidis, Fotios Tsopelas, Costas Giaginis & Anna Tsantili-Kakoulidou. 2017. Advances in QSAR Modeling. Advances in QSAR Modeling
339
384
.
Ashenafi Legehar, Henri Xhaard & Leo Ghemtio. (2016) IDAAPM: integrated database of ADMET and adverse effects of predictive modeling based on FDA approved drug data. Journal of Cheminformatics 8:1.
Crossref
Kee-Choo Chung & Hwangseo Park. (2016) Extended solvent-contact model approach to blind SAMPL5 prediction challenge for the distribution coefficients of drug-like molecules. Journal of Computer-Aided Molecular Design 30:11, pages 1019-1033.
Crossref
Dharmendra Yadav, Reeta Rai, Ramendra Pratap & Harpreet Singh. 2016. Chemometrics Applications and Research. Chemometrics Applications and Research
33
99
.
Wilbes Mbiya, Itai Chipinda, Reuben H. Simoyi & Paul D. Siegel. (2016) Reactivity measurement in estimation of benzoquinone and benzoquinone derivatives’ allergenicity. Toxicology 339, pages 34-39.
Crossref
Peter Gedeck, Christian Kramer & Richard Lewis. 2015. Attrition in the Pharmaceutical Industry. Attrition in the Pharmaceutical Industry
264
286
.
Antoine Daina, Olivier Michielin & Vincent Zoete. (2014)
iLOGP: A Simple, Robust, and Efficient Description of
n
-Octanol/Water Partition Coefficient for Drug Design Using the GB/SA Approach
. Journal of Chemical Information and Modeling 54:12, pages 3284-3301.
Crossref
Luz Romero & José Miguel Vela. 2014. In Vivo Models for Drug Discovery. In Vivo Models for Drug Discovery
27
58
.
Teresa Kaserer, Veronika Temml & Daniela Schuster. 2014. Predictive ADMET. Predictive ADMET
23
45
.
Christian Wagner & Jennifer B. Dressman. 2014. Predictive ADMET. Predictive ADMET
233
261
.
Ashutosh KulkarniJennifer Riggs, Cindy Phan, April Bai, Andrew Calabrese, Tao Shi & Mehran F Moghaddam. (2014) Proposing advancement criteria for efficient DMPK triage of new chemical entities. Future Medicinal Chemistry 6:2, pages 131-139.
Crossref
Madeline E. Kavanagh, Munikumar Reddy Doddareddy & Michael Kassiou. (2013) The development of CNS-active LRRK2 inhibitors using property-directed optimisation. Bioorganic & Medicinal Chemistry Letters 23:13, pages 3690-3696.
Crossref
Veronika Opletalová, Petr Kastner, Marta Kučerová-Chlupáčová & Karel Palát. (2013) Study of hydrophobic properties of biologically active open analogues of flavonoids. Journal of Molecular Graphics and Modelling 39, pages 61-64.
Crossref
Hans Matter & Wolfgang Schmider. 2013. Drug Discovery and Evaluation: Safety and Pharmacokinetic Assays. Drug Discovery and Evaluation: Safety and Pharmacokinetic Assays
1005
1052
.
Dongyue Cao, Junmei Wang, Rui Zhou, Youyong Li, Huidong Yu & Tingjun Hou. (2012) ADMET Evaluation in Drug Discovery. 11. PharmacoKinetics Knowledge Base (PKKB): A Comprehensive Database of Pharmacokinetic and Toxic Properties for Drugs. Journal of Chemical Information and Modeling 52:5, pages 1132-1137.
Crossref
Sichao Wang, Youyong Li, Junmei Wang, Lei Chen, Liling Zhang, Huidong Yu & Tingjun Hou. (2012) ADMET Evaluation in Drug Discovery. 12. Development of Binary Classification Models for Prediction of hERG Potassium Channel Blockage. Molecular Pharmaceutics 9:4, pages 996-1010.
Crossref
Michael Krein, Tao‐Wei Huang, Lisa Morkowchuk, Dimitris K. Agrafiotis & Curt M. Breneman. 2012. Statistical Modelling of Molecular Descriptors in QSAR/QSPR. Statistical Modelling of Molecular Descriptors in QSAR/QSPR
33
64
.
Shuxing Zhang. 2012. Machine Learning. Machine Learning
1460
1482
.
Christopher D. Fjell, Jan A. Hiss, Robert E. W. Hancock & Gisbert Schneider. (2011) Designing antimicrobial peptides: form follows function. Nature Reviews Drug Discovery 11:1, pages 37-51.
Crossref
Pu Liu, Dimitris K. Agrafiotis & Dmitrii N. Rassokhin. (2011) Power Keys: A Novel Class of Topological Descriptors Based on Exhaustive Subgraph Enumeration and their Application in Substructure Searching. Journal of Chemical Information and Modeling 51:11, pages 2843-2851.
Crossref
Giovanni Marzaro, Francesca Tonus, Paola Brun, Ignazio Castagliuolo, Adriano Guiotto & Adriana Chilin. (2011) The Importance of Descriptor‐Based Clusterization in QSAR Models Development: Tyrosine Kinases Inhibitors as a Key Study. Molecular Informatics 30:8, pages 721-732.
Crossref
Gary An, John Bartels & Yoram Vodovotz. (2010) In silico augmentation of the drug development pipeline: examples from the study of acute inflammation. Drug Development Research 72:2, pages 187-200.
Crossref
Leonid (Leo) Kirkovsky & Anup Zutshi. 2011. ADMET for Medicinal Chemists. ADMET for Medicinal Chemists
201
285
.
David Lagorce, Christelle Reynes, Anne‐Claude Camproux, Maria A. Miteva, Olivier Sperandio & Bruno O. Villoutreix. 2011. ADMET for Medicinal Chemists. ADMET for Medicinal Chemists
29
124
.
Shuxing Zhang. 2011. Chemoinformatics and Advanced Machine Learning Perspectives. Chemoinformatics and Advanced Machine Learning Perspectives
235
256
.
F. Peter Guengerich. (2011) Mechanisms of Drug Toxicity and Relevance to Pharmaceutical Development. Drug Metabolism and Pharmacokinetics 26:1, pages 3-14.
Crossref
Ovanes MekenyanJ. C. Madden. 2010. In Silico Toxicology. In Silico Toxicology
531
557
.
Anwar Rayan, David Marcus & Amiram Goldblum. (2010) Predicting Oral Druglikeness by Iterative Stochastic Elimination. Journal of Chemical Information and Modeling 50:3, pages 437-445.
Crossref
Christian Kramer, Bernd Beck & Timothy Clark. (2010)
A Surface-Integral Model for Log
P
OW
. Journal of Chemical Information and Modeling 50:3, pages 429-436.
Crossref
Judith C. Madden. 2010. Recent Advances in QSAR Studies. Recent Advances in QSAR Studies
283
304
.
Konstantin V. Balakin & Nikolay P. Savchuk. 2009. Pharmaceutical Data Mining. Pharmaceutical Data Mining
87
111
.
C. Anthony Hunt, Glen E. P. Ropella, Tai Ning Lam, Jonathan Tang, Sean H. J. Kim, Jesse A. Engelberg & Shahab Sheikh-Bahaei. (2009) At the Biological Modeling and Simulation Frontier. Pharmaceutical Research 26:11, pages 2369-2400.
Crossref
Longzhang Tian & Shuxing Zhang. (2009) Mapping drug-target interaction networks. Mapping drug-target interaction networks.
William N. Hunter. (2009) Structure-based Ligand Design and the Promise Held for Antiprotozoan Drug Discovery. Journal of Biological Chemistry 284:18, pages 11749-11753.
Crossref
Åge Aleksander SkjevikKnut TeigenAurora Martinez. (2009) Overview of computational methods employed in early-stage drug discovery. Future Medicinal Chemistry 1:1, pages 49-63.
Crossref
Jinghai J. Xu & Li J. Yu. 2008. Drug Efficacy, Safety, and Biologics Discovery. Drug Efficacy, Safety, and Biologics Discovery
1
28
.
Weifan Zheng & Stephen R. Johnson. 2008. Chemoinformatics Approaches to Virtual Screening. Chemoinformatics Approaches to Virtual Screening
268
294
.
Tadhg P. BegleyLiwei Li & Samy O. Meroueh. 2007. Wiley Encyclopedia of Chemical Biology. Wiley Encyclopedia of Chemical Biology
1
13
.
Tadhg P. BegleyHonglin Li, Mingyue Zheng, Xiaomin Luo, Weiliang Zhu & Hualiang Jiang. 2007. Wiley Encyclopedia of Chemical Biology. Wiley Encyclopedia of Chemical Biology
1
9
.