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Towards accurate high-throughput ligand affinity prediction by exploiting structural ensembles, docking metrics and ligand similarity.

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Title: Towards accurate high-throughput ligand affinity prediction by exploiting structural ensembles, docking metrics and ligand similarity.
Authors: Schneider M; Centre de Biochimie Structurale, CNRS, INSERM, Univ Montpellier, 34090 Montpellier, France., Pons JL; Centre de Biochimie Structurale, CNRS, INSERM, Univ Montpellier, 34090 Montpellier, France., Bourguet W; Centre de Biochimie Structurale, CNRS, INSERM, Univ Montpellier, 34090 Montpellier, France., Labesse G; Centre de Biochimie Structurale, CNRS, INSERM, Univ Montpellier, 34090 Montpellier, France.
Source: Bioinformatics (Oxford, England) [Bioinformatics] 2020 Jan 01; Vol. 36 (1), pp. 160-168.
Publication Type: Journal Article; Research Support, Non-U.S. Gov't
Journal Info: Publisher: Oxford University Press Country of Publication: England NLM ID: 9808944 Publication Model: Print Cited Medium: Internet ISSN: 1367-4811 (Electronic) Linking ISSN: 13674803 NLM ISO Abbreviation: Bioinformatics Subsets: MEDLINE
Database: MEDLINE Ultimate
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        Value: 10.1093/bioinformatics/btz538
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