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Nature Reviews. Drug Discovery|December 8, 2023
Integrating QSAR modelling and deep learning in drug discovery: the emergence of deep QSARAlexander Tropsha, Olexandr Isayev, Alexandre Varnek, et al.Bioinformatics (Oxford, England)|December 31, 2013
HTS navigator: freely accessible cheminformatics software for analyzing high-throughput screening dataDenis Fourches, Maria F Sassano, Bryan L Roth, et al.Drug Discovery Today|January 14, 2018
A bibliometric review of drug repurposingNancy C Baker, Sean Ekins, Antony J Williams, et al.Journal of Pharmaceutical Sciences|September 7, 2004
Quantitative structure-pharmacokinetic parameters relationships (QSPKR) analysis of antimicrobial agents in humans using simulated annealing k-nearest-neighbor and partial least-square analysis methodsChee Ng, Yunde Xiao, Wendy Putnam, et al.Journal of Chemical Information and Modeling|March 28, 2006
Chemometric analysis of ligand receptor complementarity: identifying Complementary Ligands Based on Receptor Information (CoLiBRI)Scott Oloff, Shuxing Zhang, Nagamani Sukumar, et al.Journal of Controlled Release : Official Journal of the Controlled Release Society|February 21, 2017
New drug candidates for liposomal delivery identified by computer modeling of liposomes' remote loading and leakageAhuva Cern, David Marcus, Alexander Tropsha, et al.Journal of Chemical Information and Modeling|September 26, 2006
A novel automated lazy learning QSAR (ALL-QSAR) approach: method development, applications, and virtual screening of chemical databases using validated ALL-QSAR modelsShuxing Zhang, Alexander Golbraikh, Scott Oloff, et al.Proteins|January 26, 2012
Do crystal structures obviate the need for theoretical models of GPCRs for structure-based virtual screening?Hao Tang, Xiang Simon Wang, Jui-Hua Hsieh, et al.Biophysical Journal|January 10, 2012
Discrete molecular dynamics distinguishes nativelike binding poses from decoys in difficult targetsElizabeth A Proctor, Shuangye Yin, Alexander Tropsha, et al.Proteins|July 29, 2004
Evaluation of the relative stability of liganded versus ligand-free protein conformations using Simplicial Neighborhood Analysis of Protein Packing (SNAPP) methodDouglas B Sherman, Shuxing Zhang, J Bruce Pitner, et al.Pageof 26