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Temperature artifacts in protein structures bias ligand-binding predictions
Shanshan Y. C. Bradford, Léa El Khoury, Yunhui Ge, Meghan Osato, David L. Mobley, Marcus Fischer
Chemical Science (2021) https://doi.org/gmjgtj
DOI: 10.1039/d1sc02751d · PMID: 34667539 · PMCID: PMC8447925 -
JPlogP: an improved logP predictor trained using predicted data
Jeffrey Plante, Stephane Werner
Journal of Cheminformatics (2018-12) https://doi.org/gfw677
DOI: 10.1186/s13321-018-0316-5 · PMID: 30552535 · PMCID: PMC6755606 -
Computational prediction of octanol–water partition coefficient based on the extended solvent-contact model
Taeho Kim, Hwangseo Park
Journal of Molecular Graphics and Modelling (2015-07) https://doi.org/f7m285
DOI: 10.1016/j.jmgm.2015.06.004 · PMID: 26142695 -
The SAMPL4 host–guest blind prediction challenge: an overview
Hari S. Muddana, Andrew T. Fenley, David L. Mobley, Michael K. Gilson
Journal of Computer-Aided Molecular Design (2014-03-06) https://doi.org/f5585s
DOI: 10.1007/s10822-014-9735-1 · PMID: 24599514 · PMCID: PMC4053502