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Journal of Computer-Aided Molecular Design|November 23, 2022
Galileo: Three-dimensional searching in large combinatorial fragment spaces on the example of pharmacophoresChristian Meyenburg, Uschi Dolfus, Hans Briem, et al.Journal of Computer-Aided Molecular Design|October 19, 2020
Mutation-mediated influences on binding of anaplastic lymphoma kinase to crizotinib decoded by multiple replica Gaussian accelerated molecular dynamicsJianzhong Chen, Wei Wang, Haibo Sun, et al.Journal of Computer-Aided Molecular Design|October 26, 2020
Supervised molecular dynamics for exploring the druggability of the SARS-CoV-2 spike proteinGiuseppe Deganutti, Filippo Prischi, Christopher A ReynoldsJournal of Computer-Aided Molecular Design|February 1, 2020
Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation modelsJonathan A Ouimet, Andrew S PaluchJournal of Computer-Aided Molecular Design|February 29, 2020
A new method for estimating the relative binding free energy, derived from a free energy variational principle for the Pim-1-kinase-ligand and FKBP-ligand systemsTakeshi Ashida, Takeshi KikuchiJournal of Computer-Aided Molecular Design|August 28, 2020
Addressing free fatty acid receptor 1 (FFAR1) activation using supervised molecular dynamicsSilvia Atanasio, Giuseppe Deganutti, Christopher A ReynoldsJournal of Computer-Aided Molecular Design|June 14, 2021
COSMO-RS predictions of logP in the SAMPL7 blind challengeJudith Warnau, Karin Wichmann, Jens ReinischJournal of Computer-Aided Molecular Design|July 10, 2021
Energy-entropy prediction of octanol-water logP of SAMPL7 N-acyl sulfonamide bioisostersFabio Falcioni, Jas Kalayan, Richard H HenchmanJournal of Computer-Aided Molecular Design|October 9, 2020
Machine learning-accelerated quantum mechanics-based atomistic simulations for industrial applicationsTobias Morawietz, Nongnuch ArtrithJournal of Computer-Aided Molecular Design|April 1, 1988
MENTHOR, a database system for the storage and retrieval of three-dimensional molecular structures and associated data searchable by substructural, biologic, physical, or geometric propertiesY C Martin, E B Danaher, C S May, et al.Pageof 263