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Journal of Computer-Aided Molecular Design|March 13, 2021
Outliers in SAR and QSAR: 3. Importance of considering the role of water molecules in protein-ligand interactions and quantitative structure-activity relationship studiesKi Hwan KimJournal of Computer-Aided Molecular Design|November 12, 2018
Overview of the SAMPL6 host-guest binding affinity prediction challengeAndrea Rizzi, Steven Murkli, John N McNeill, et al.Journal of Computer-Aided Molecular Design|April 8, 2019
BCL::Mol2D-a robust atom environment descriptor for QSAR modeling and lead optimizationOanh Vu, Jeffrey Mendenhall, Doaa Altarawy, et al.Journal of Computer-Aided Molecular Design|August 14, 2019
Diversifying chemical libraries with generative topographic mappingArkadii Lin, Bernd Beck, Dragos Horvath, et al.Journal of Computer-Aided Molecular Design|January 3, 2022
Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchangeDaniel Markthaler, Hamzeh Kraus, Niels HansenJournal of Computer-Aided Molecular Design|July 1, 1987
Structure-activity relationships for apomorphine congeners. Conformational energies vs. biological activitiesI Pettersson, T LiljeforsJournal of Computer-Aided Molecular Design|July 1, 1987
Thermodynamic cycle integration by computer simulation as a tool for obtaining free energy differences in molecular chemistryW F van Gunsteren, H J BerendsenJournal of Computer-Aided Molecular Design|October 1, 1987
Towards an identification of the pyrethroid pharmacophore. A molecular modelling study of some pyrethroid estersJ R Byberg, F S Jørgensen, P D KlemmensenJournal of Computer-Aided Molecular Design|January 20, 2022
Exploring the interaction mechanism between antagonist and the jasmonate receptor complex by molecular dynamics simulationMengqi Cui, Kun Zhang, Ruihan Wu, et al.Journal of Computer-Aided Molecular Design|January 30, 2014
Testing the semi-explicit assembly model of aqueous solvation in the SAMPL4 challengeLibo Li, Ken A Dill, Christopher J FennellPageof 264