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Journal of Computer-Aided Molecular Design|October 1, 1996
A computational study on the relative reactivity of reductively activated 1,4-benzoquinone and its isoelectronic analogsY H Mariam, A SawyerJournal of Computer-Aided Molecular Design|October 1, 1996
Dimer asymmetry in superoxide dismutase studied by molecular dynamics simulationM Falconi, R Gallimbeni, E PaciJournal of Computer-Aided Molecular Design|November 14, 2018
Monte Carlo on the manifold and MD refinement for binding pose prediction of protein-ligand complexes: 2017 D3R Grand ChallengeMikhail Ignatov, Cong Liu, Andrey Alekseenko, et al.Journal of Computer-Aided Molecular Design|October 29, 2018
Quantum chemical and molecular mechanics studies on the assessment of interactions between resveratrol and mutant SOD1 (G93A) proteinE Srinivasan, R RajasekaranJournal of Computer-Aided Molecular Design|October 28, 2018
Mycobacterium tuberculosis serine/threonine protein kinases: structural information for the design of their specific ATP-competitive inhibitorsJulio Caballero, Alejandro Morales-Bayuelo, Carlos Navarro-RetamalJournal of Computer-Aided Molecular Design|October 28, 2018
Boosted feature selectors: a case study on prediction P-gp inhibitors and substratesGonzalo Cerruela García, Nicolás García-PedrajasJournal of Computer-Aided Molecular Design|November 5, 2018
Using steered molecular dynamics to study the interaction between ADP and the nucleotide-binding domain of yeast Hsp70 protein Ssa1You-Lin Xue, Qiaoshi Zhang, Yuna Sun, et al.Journal of Computer-Aided Molecular Design|October 23, 2016
Identification of novel Trypanosoma cruzi prolyl oligopeptidase inhibitors by structure-based virtual screeningHugo de Almeida, Vincent Leroux, Flávia Nader Motta, et al.Journal of Computer-Aided Molecular Design|October 27, 2016
Compilation and physicochemical classification analysis of a diverse hERG inhibition databaseRemigijus Didziapetris, Kiril LanevskijJournal of Computer-Aided Molecular Design|November 1, 2016
Enabling drug discovery project decisions with integrated computational chemistry and informaticsVickie Tsui, Daniel F Ortwine, Jeffrey M BlaneyPageof 263