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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.Computational Biology and Chemistry|October 15, 2013
A systems chemical biology study of malate synthase and isocitrate lyase inhibition in Mycobacterium tuberculosis during active and NRP growthElebeoba E May, Andrei Leitão, Alexander Tropsha, et al.Current Topics in Medicinal Chemistry|May 9, 2014
Integrative approaches for predicting in vivo effects of chemicals from their structural descriptors and the results of short-term biological assaysYen Sia Low, Alexander Yeugenyevich Sedykh, Ivan Rusyn, et al.Journal of Medicinal Chemistry|December 20, 1996
Structure-based alignment and comparative molecular field analysis of acetylcholinesterase inhibitorsS J Cho, M L Garsia, J Bier, 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|April 7, 2016
Docking and Scoring with Target-Specific Pose Classifier Succeeds in Native-Like Pose Identification But Not Binding Affinity Prediction in the CSAR 2014 Benchmark ExerciseRegina Politi, Marino Convertino, Konstantin Popov, et al.Drug Safety|June 8, 2018
Predicting Adverse Drug Effects from Literature- and Database-Mined AssertionsMary K La, Alexander Sedykh, Denis Fourches, et al.Pageof 33,890