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Journal of Computer-Aided Molecular Design|January 23, 2019
Discovery and evaluation of novel Mycobacterium tuberculosis ketol-acid reductoisomerase inhibitors as therapeutic drug leadsVagolu Siva Krishna, Shan Zheng, Estharla Madhu Rekha, et al.Journal of Computer-Aided Molecular Design|November 30, 2019
D3R Grand Challenge 4: ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitorsSukanya Sasmal, Léa El Khoury, David L MobleyJournal of Computer-Aided Molecular Design|November 30, 2019
Applicability of a thermodynamic cycle approach for a force field parametrization targeting non-aqueous solvation free energiesAndreas Mecklenfeld, Gabriele RaabeJournal of Computer-Aided Molecular Design|November 6, 2019
The role of hydration effects in 5-fluorouridine binding to SOD1: insight from a new 3D-RISM-KH based protocol for including structural water in docking simulationsVijaya Kumar Hinge, Nikolay Blinov, Dipankar Roy, et al.Journal of Computer-Aided Molecular Design|November 7, 2019
D3R Grand Challenge 4: prospective pose prediction of BACE1 ligands with AutoDock-GPUDiogo Santos-Martins, Jerome Eberhardt, Giulia Bianco, et al.Journal of Computer-Aided Molecular Design|July 7, 2021
Precise force-field-based calculations of octanol-water partition coefficients for the SAMPL7 moleculesShujie Fan, Hristo Nedev, Ranjit Vijayan, et al.Journal of Computer-Aided Molecular Design|January 4, 2021
IRC-Fuse: improved and robust prediction of redox-sensitive cysteine by fusing of multiple feature representationsMd Mehedi Hasan, Md Ashad Alam, Watshara Shoombuatong, et al.Journal of Computer-Aided Molecular Design|January 4, 2021
Comparing predictive ability of QSAR/QSPR models using 2D and 3D molecular representationsAkinori Sato, Tomoyuki Miyao, Swarit Jasial, et al.Journal of Computer-Aided Molecular Design|July 30, 2021
Quantum simulations of SARS-CoV-2 main protease Mpro enable high-quality scoring of diverse ligandsYuhang Wang, Sruthi Murlidaran, David A PearlmanJournal of Computer-Aided Molecular Design|March 19, 2013
QSAR with experimental and predictive distributions: an information theoretic approach for assessing model qualityDavid J Wood, Lars Carlsson, Martin Eklund, et al.Pageof 265