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Journal of Computer-Aided Molecular Design|June 10, 2015
Interpreting physicochemical experimental data setsNicola Colclough, Mark C WenlockJournal of Computer-Aided Molecular Design|May 6, 2020
Advances in exploring activity cliffsDagmar Stumpfe, Huabin Hu, Jürgen BajorathJournal of Computer-Aided Molecular Design|June 14, 2020
Predicting reactivity to drug metabolism: beyond P450s-modelling FMOs and UGTsMario Öeren, Peter J Walton, Peter A Hunt, et al.Journal of Computer-Aided Molecular Design|June 14, 2020
Plausible compounds drawn from plants as curative agents for neurodegeneration: An in-silico approachShalini Thiruchittampalam, Samantha WeerasingheJournal of Computer-Aided Molecular Design|May 21, 2020
Revisiting allostery in CREB-binding protein (CBP) using residue-based interaction energyMetin Yazar, Pemra OzbekJournal of Computer-Aided Molecular Design|May 3, 2021
A replica exchange umbrella sampling (REUS) approach to predict host-guest binding free energies in SAMPL8 challengeMahdi Ghorbani, Phillip S Hudson, Michael R Jones, et al.Journal of Computer-Aided Molecular Design|May 4, 2021
Development and interpretation of a QSAR model for in vitro breast cancer (MCF-7) cytotoxicity of 2-phenylacrylonitrilesDavid T Stanton, Jennifer R Baker, Adam McCluskey, et al.Journal of Computer-Aided Molecular Design|August 1, 1991
Automatic search for maximum similarity between molecular electrostatic potential distributionsF Manaut, F Sanz, J José, et al.Journal of Computer-Aided Molecular Design|August 10, 2006
Towards discovering dual functional inhibitors against both wild type and K103N mutant HIV-1 reverse transcriptases: molecular docking and QSAR studies on 4,1-benzoxazepinone analoguesZhenshan Zhang, Mingyue Zheng, Li Du, et al.Journal of Computer-Aided Molecular Design|June 20, 2006
TRAJELIX: a computational tool for the geometric characterization of protein helices during molecular dynamics simulationsMihaly Mezei, Marta FilizolaPageof 263