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. |
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| 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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