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Journal of Computer-Aided Molecular Design|February 21, 2019
Deciphering structure, function and mechanism of Plasmodium IspD homologs from their evolutionary imprintsP Chellapandi, R Prathiviraj, A PrisillaJournal of Computer-Aided Molecular Design|April 29, 2014
Computational chemogenomics: is it more than inductive transfer?J B Brown, Yasushi Okuno, Gilles Marcou, et al.Journal of Computer-Aided Molecular Design|November 17, 2016
Molecular mechanism of R-bicalutamide switching from androgen receptor antagonist to agonist induced by amino acid mutations using molecular dynamics simulations and free energy calculationHongli Liu, Rui Han, Jiazhong Li, et al.Journal of Computer-Aided Molecular Design|April 1, 1988
Prediction of the three-dimensional structure of the enzymatic domain of t-PAA Heckel, K M HasselbachJournal of Computer-Aided Molecular Design|March 26, 2017
Molecular basis of P450 OleTJE: an investigation of substrate binding mechanism and major pathwaysJuan Du, Lin Liu, Li Zhong Guo, et al.Journal of Computer-Aided Molecular Design|October 29, 2018
Investigating cyclic peptides inhibiting CD2-CD58 interactions through molecular dynamics and molecular docking methodsLaurence Leherte, Axel Petit, Denis Jacquemin, et al.Journal of Computer-Aided Molecular Design|March 28, 2008
Possible allosteric interactions of monoindazole-substituted P2 cyclic urea analogues with wild-type and mutant HIV-1 proteaseRajni Garg, Barun BhhataraiJournal of Computer-Aided Molecular Design|March 14, 2008
Predicting allergic contact dermatitis: a hierarchical structure-activity relationship (SAR) approach to chemical classification using topological and quantum chemical descriptorsSubhash C Basak, Denise Mills, Douglas M HawkinsJournal of Computer-Aided Molecular Design|March 14, 2008
Modeling dimerizations of transmembrane proteins using Brownian dynamics simulationsMeng Cui, Mihaly Mezei, Roman OsmanJournal of Computer-Aided Molecular Design|March 14, 2008
Categorical QSAR models for skin sensitization based on local lymph node assay measures and both ground and excited state 4D-fingerprint descriptorsJianzhong Liu, Petra S Kern, G Frank Gerberick, et al.Pageof 265