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Development of Receptor Desolvation Scoring and Covalent Sampling in DOCK 6: Methods Evaluated on a RAS Test Set.

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Title: Development of Receptor Desolvation Scoring and Covalent Sampling in DOCK 6: Methods Evaluated on a RAS Test Set.
Authors: Tan YS; NCI RAS Initiative, Cancer Research Technology Program, Frederick National Laboratory for Cancer Research, Leidos Biomedical Research, Inc., P.O. Box B, Frederick 21702, Maryland, United States., Chakrabarti M; NCI RAS Initiative, Cancer Research Technology Program, Frederick National Laboratory for Cancer Research, Leidos Biomedical Research, Inc., P.O. Box B, Frederick 21702, Maryland, United States., Stein RM; Department of Pharmaceutical Chemistry, University of California─San Francisco, San Francisco 94158, California, United States., Prentis LE; Department of Biochemistry and Structural Biology, Stony Brook University, Stony Brook 11794, New York, United States.; Institute of Chemical Biology and Drug Discovery, Stony Brook University, Stony Brook11794, New York, United States., Rizzo RC; Institute of Chemical Biology and Drug Discovery, Stony Brook University, Stony Brook11794, New York, United States.; Department of Applied Mathematics and Statistics, Stony Brook University, Stony Brook 11794, New York, United States.; Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook11794, New York, United States., Kurtzman T; PhD Programs in Chemistry, Biochemistry, and Biology, The Graduate Center of the City University of New York, New York 10016, New York, United States.; Department of Chemistry, Lehman College, The City University of New York, Bronx 10468, New York, United States., Fischer M; Department of Chemical Biology and Therapeutics, St. Jude Children's Research Hospital, Memphis38105, Tennessee, United States., Balius TE; NCI RAS Initiative, Cancer Research Technology Program, Frederick National Laboratory for Cancer Research, Leidos Biomedical Research, Inc., P.O. Box B, Frederick 21702, Maryland, United States.
Source: Journal of chemical information and modeling [J Chem Inf Model] 2025 Jan 27; Vol. 65 (2), pp. 722-748. Date of Electronic Publication: 2025 Jan 06.
Publication Type: Journal Article; Research Support, Non-U.S. Gov't; Research Support, N.I.H., Extramural
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
Database: MEDLINE Ultimate
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  Data: Development of Receptor Desolvation Scoring and Covalent Sampling in DOCK 6: Methods Evaluated on a RAS Test Set.
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  Data: <searchLink fieldCode="AU" term="%22Tan+YS%22">Tan YS</searchLink>; NCI RAS Initiative, Cancer Research Technology Program, Frederick National Laboratory for Cancer Research, Leidos Biomedical Research, Inc., P.O. Box B, Frederick 21702, Maryland, United States.<br /><searchLink fieldCode="AU" term="%22Chakrabarti+M%22">Chakrabarti M</searchLink>; NCI RAS Initiative, Cancer Research Technology Program, Frederick National Laboratory for Cancer Research, Leidos Biomedical Research, Inc., P.O. Box B, Frederick 21702, Maryland, United States.<br /><searchLink fieldCode="AU" term="%22Stein+RM%22">Stein RM</searchLink>; Department of Pharmaceutical Chemistry, University of California─San Francisco, San Francisco 94158, California, United States.<br /><searchLink fieldCode="AU" term="%22Prentis+LE%22">Prentis LE</searchLink>; Department of Biochemistry and Structural Biology, Stony Brook University, Stony Brook 11794, New York, United States.; Institute of Chemical Biology and Drug Discovery, Stony Brook University, Stony Brook11794, New York, United States.<br /><searchLink fieldCode="AU" term="%22Rizzo+RC%22">Rizzo RC</searchLink>; Institute of Chemical Biology and Drug Discovery, Stony Brook University, Stony Brook11794, New York, United States.; Department of Applied Mathematics and Statistics, Stony Brook University, Stony Brook 11794, New York, United States.; Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook11794, New York, United States.<br /><searchLink fieldCode="AU" term="%22Kurtzman+T%22">Kurtzman T</searchLink>; PhD Programs in Chemistry, Biochemistry, and Biology, The Graduate Center of the City University of New York, New York 10016, New York, United States.; Department of Chemistry, Lehman College, The City University of New York, Bronx 10468, New York, United States.<br /><searchLink fieldCode="AU" term="%22Fischer+M%22">Fischer M</searchLink>; Department of Chemical Biology and Therapeutics, St. Jude Children's Research Hospital, Memphis38105, Tennessee, United States.<br /><searchLink fieldCode="AU" term="%22Balius+TE%22">Balius TE</searchLink>; NCI RAS Initiative, Cancer Research Technology Program, Frederick National Laboratory for Cancer Research, Leidos Biomedical Research, Inc., P.O. Box B, Frederick 21702, Maryland, United States.
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  Data: <searchLink fieldCode="JN" term="%22101230060%22">Journal of chemical information and modeling</searchLink> [J Chem Inf Model] 2025 Jan 27; Vol. 65 (2), pp. 722-748. <i>Date of Electronic Publication: </i>2025 Jan 06.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22American+Chemical+Society%22">American Chemical Society </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>101230060 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1549-960X (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2215499596%22">15499596 </searchLink><i>NLM ISO Abbreviation: </i>J Chem Inf Model <i>Subsets: </i>MEDLINE
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        Value: 10.1021/acs.jcim.4c01623
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        Text: English
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              Text: 2025 Jan 27
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