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Journal of Computer-Aided Molecular Design|November 7, 2019
Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4Léa El Khoury, Diogo Santos-Martins, Sukanya Sasmal, et al.Journal of Computer-Aided Molecular Design|February 11, 2019
Multi-task generative topographic mapping in virtual screeningArkadii Lin, Dragos Horvath, Gilles Marcou, et al.Journal of Computer-Aided Molecular Design|November 27, 2019
Non-zero Lennard-Jones parameters for the Toukan-Rahman water model: more accurate calculations of the solvation free energy of organic substancesAlexei NikitinJournal of Computer-Aided Molecular Design|February 16, 2020
Multi-phase Boltzmann weighting: accounting for local inhomogeneity in molecular simulations of water-octanol partition coefficients in the SAMPL6 challengeAndreas Krämer, Phillip S Hudson, Michael R Jones, et al.Journal of Computer-Aided Molecular Design|January 10, 2020
Deep neural network affinity model for BACE inhibitors in D3R Grand Challenge 4Bo Wang, Ho-Leung NgJournal of Computer-Aided Molecular Design|January 22, 2020
SAMPL6 Octanol-water partition coefficients from alchemical free energy calculations with MBIS atomic chargesMaximiliano Riquelme, Esteban Vöhringer-MartinezJournal of Computer-Aided Molecular Design|January 22, 2020
Prediction of octanol-water partition coefficients for the SAMPL6- molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fieldsShujie Fan, Bogdan I Iorga, Oliver BecksteinJournal of Computer-Aided Molecular Design|July 1, 1988
An investigation into the construction of molecular models by the template joining methodA R Leach, K Prout, D P DolataJournal of Computer-Aided Molecular Design|July 1, 1988
Computer simulation of the binding of quinocarcin to DNA. Prediction of mode of action and absolute configurationG C Hill, T P Wunz, W A RemersJournal of Computer-Aided Molecular Design|February 1, 2020
A deep learning approach for the blind logP prediction in SAMPL6 challengeSamarjeet Prasad, Bernard R BrooksPageof 263