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Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design.

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Title: Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design.
Authors: Li J; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States., Zhang O; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States., Sun K; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States., Wang Y; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States., Guan X; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States., Bagni D; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States., Haghighatlari M; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States., Kearns FL; Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093, United States., Parks C; Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093, United States., Amaro RE; Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093, United States., Head-Gordon T; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States.; Departments of Bioengineering and Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, United States.
Source: Journal of chemical information and modeling [J Chem Inf Model] 2024 Dec 23; Vol. 64 (24), pp. 9082-9097. Date of Electronic Publication: 2024 Jun 06.
Publication Type: Journal Article
Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE
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  Data: Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design.
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  Data: <searchLink fieldCode="AU" term="%22Li+J%22">Li J</searchLink>; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States.<br /><searchLink fieldCode="AU" term="%22Zhang+O%22">Zhang O</searchLink>; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States.<br /><searchLink fieldCode="AU" term="%22Sun+K%22">Sun K</searchLink>; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States.<br /><searchLink fieldCode="AU" term="%22Wang+Y%22">Wang Y</searchLink>; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States.<br /><searchLink fieldCode="AU" term="%22Guan+X%22">Guan X</searchLink>; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States.<br /><searchLink fieldCode="AU" term="%22Bagni+D%22">Bagni D</searchLink>; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States.<br /><searchLink fieldCode="AU" term="%22Haghighatlari+M%22">Haghighatlari M</searchLink>; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States.<br /><searchLink fieldCode="AU" term="%22Kearns+FL%22">Kearns FL</searchLink>; Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093, United States.<br /><searchLink fieldCode="AU" term="%22Parks+C%22">Parks C</searchLink>; Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093, United States.<br /><searchLink fieldCode="AU" term="%22Amaro+RE%22">Amaro RE</searchLink>; Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093, United States.<br /><searchLink fieldCode="AU" term="%22Head-Gordon+T%22">Head-Gordon T</searchLink>; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States.; Departments of Bioengineering and Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, United States.
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        Value: 10.1021/acs.jcim.4c00634
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              Text: 2024 Dec 23
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