Journal ID (nlm-ta): J Chem Inf Model
Journal ID (iso-abbrev): J Chem Inf Model
Journal ID (publisher-id): ci
Journal ID (coden): jcisd8
Title:
Journal of Chemical Information and Modeling
Publisher:
American Chemical Society
ISSN
(Print):
1549-9596
ISSN
(Electronic):
1549-960X
Publication date
(Electronic):
08
October
2023
Publication date Collection: 23
October
2023
Volume: 63
Issue: 20
Pages: 6183-6191
Affiliations
[†
]Department
of Chemistry and Chemical Biology, Rutgers
University , Piscataway 08854, New Jersey, United States
[‡
]Department
of Computer Science and Engineering, Michigan
State University , East Lansing 48824-1322, Michigan, United States
[§
]FOG
Pharmaceuticals Inc. , Cambridge 02140, Massachusetts, United States
[∥
]Psivant , 451 D Street, Suite 205, Boston 02210, Massachusetts, United States
[⊥
]Department
of Physics, Department of Chemistry and Biochemistry, University of Texas at Dallas , Richardson 75801, Texas, United States
[#
]Department
of Chemistry and The PULSE Institute, Stanford
University , Stanford 94305, California, United States
[∇
]Department
of Computer Science, California State University , Los Angeles 90032, California, United States
[○
]Laboratory
for Biomolecular Simulation Research, Institute for Quantitative Biomedicine
and Department of Chemistry and Chemical Biology, Rutgers University , Piscataway 08854, New Jersey, United States
[◆
]San
Diego Supercomputer Center, University of
California San Diego , La Jolla 92093-0505, California, United States
[⊙
]Institute
for Pharmaceutical and Medicinal Chemistry, Heinrich Heine University Düsseldorf , Düsseldorf 40225, Germany
[◒
]Institute
of Bio- and Geosciences (IBG-4: Bioinformatics), Forschungszentrum Jülich GmbH , Jülich 52425, Germany
[◓
]Pharmaceutical
Development, Genentech, Inc. , South San Francisco 94080, California, United
States
[⊖
]Laufer
Center for Physical and Quantitative Biology, Department of Chemistry, Stony Brook University , Stony Brook 11794, New York, United States
[⦶
]Departments
of Molecular Biology and Biochemistry, Chemical and Biomolecular Engineering,
Materials Science and Engineering, and Biomedical Engineering, Graduate
Program in Chemical and Materials Physics, University of California , Irvine 92697, California, United States
[◇
]Ph.D.
Programs in Chemistry, Biochemistry, and Biology, The Graduate Center of the City University of New York , 365 Fifth Avenue, New York 10016, New York, United States
[⊡
]Department
of Chemistry, Lehman College , 250 Bedford Park Blvd West, Bronx 10468, New York, United States
[◨
]Department
of Chemistry and Biochemistry, Loyola University
Chicago , Chicago 60660, Illinois, United States
[◧
]Beijing
National Laboratory for Molecular Sciences, Institute of Theoretical
and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University , Beijing 100871, China
[⬒
]Department
of Physics and Astronomy, California State
University , Northridge, Northridge 91330, California, United States
[⬓
]Department
of Chemistry and Department of Biochemistry and Molecular Biology, Michigan State University , East Lansing 48824-1322, Michigan, United States
[⬕
]Institut Pasteur de Montevideo , Montevideo 11400, Uruguay
[⬔
]Departments
of Computer Science and Physics, Virginia
Tech , Blacksburg 24061, Virginia, United
States
[◩
]Department
of Statistics, Florida State University , Tallahassee 32304, Florida, United States
[◪
]Cryo-EM
Center, Southern University of Science and
Technology , Shenzhen 518055, China
[△
]Entos , 4470 W Sunset
Blvd, Suite 107, Los Angeles 90027, California, United States
[▲
]Department
of Pharmaceutical Sciences, School of Pharmacy, University of Pittsburgh , Pittsburgh 15261, Pennsylvania, United States
[▽
]Laboratory
of Computational Biology, NHLBI, NIH , Bethesda 20892, Maryland, United States
[▼
]Nurix Therapeutics, Inc. , San Francisco 94158, California, United States
[◮
]Department
of Medicinal Chemistry, The University of
Utah , 30 South 2000 East, Salt Lake City 84112, Utah, United
States
[◭
]Laboratory
of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health , Bethesda 20892, Maryland, United States
[⧩
]Department
of Chemistry, The University of Florida , 440 Leigh Hall, Gainesville 32611-7200, Florida, United States
[⧨
]Department
of Chemistry, Stony Brook University , Stony Brook 11794, New York, United States
Author notes
Author information
Article
DOI: 10.1021/acs.jcim.3c01153
PMC ID: 10598796
PubMed ID: 37805934
SO-VID: 80f12fc9-28c7-46d5-b57d-52debee8a004
Copyright © © 2023 The Authors. Published by American Chemical Society
License:
Permits non-commercial access and re-use, provided that author attribution and integrity
are maintained; but does not permit creation of adaptations or other derivative works
(
https://creativecommons.org/licenses/by-nc-nd/4.0/).
Funded by: U.S. Department of Health and Human Services, doi 10.13039/100000002;
Award ID: GM130641
Funded by: U.S. Department of Health and Human Services, doi 10.13039/100000002;
Award ID: GM135136
Funded by: U.S. Department of Health and Human Services, doi 10.13039/100000002;
Award ID: GM108583
Funded by: U.S. Department of Health and Human Services, doi 10.13039/100000002;
Award ID: GM130367
Funded by: U.S. Department of Health and Human Services, doi 10.13039/100000002;
Award ID: GM107104
Funded by: U.S. Department of Health and Human Services, doi 10.13039/100000002;
Award ID: GM107485
Funded by: Intel, doi NA;
Award ID: NA
Funded by: National Science Foundation, doi 10.13039/100000001;
Award ID: OAC-2117247
Funded by: U.S. Department of Health and Human Services, doi 10.13039/100000002;
Award ID: GM147673
Funded by: U.S. Department of Health and Human Services, doi 10.13039/100000002;
Award ID: GM144596
Funded by: U.S. Department of Health and Human Services, doi 10.13039/100000002;
Award ID: GM146633
Funded by: National Science Foundation, doi 10.13039/100000001;
Award ID: NSF OAC1835144
Funded by: AMD, doi NA;
Award ID: NA
Funded by: National Science Foundation, doi 10.13039/100000001;
Award ID: CTMC-1665159
Funded by: National Science Foundation, doi 10.13039/100000001;
Award ID: CHE-2216858
Funded by: National Science Foundation, doi 10.13039/100000001;
Award ID: CHE-2102668
Funded by: National Science Foundation, doi 10.13039/100000001;
Award ID: CHE-2050541
Funded by: National Science Foundation, doi 10.13039/100000001;
Award ID: CHE-2018427
Funded by: National Science Foundation, doi 10.13039/100000001;
Award ID: CHE-1955260
Funded by: National Science Foundation, doi 10.13039/100000001;
Award ID: 2209718
Funded by: Loyola University Chicago, doi 10.13039/100007656;
Award ID: NA
Funded by: National Science Foundation, doi 10.13039/100000001;
Award ID: 2209717
Funded by: Deutsche Forschungsgemeinschaft, doi 10.13039/501100001659;
Award ID: 267205415
Funded by: U.S. Department of Health and Human Services, doi 10.13039/100000002;
Award ID: R35GM144089
Funded by: Nvidia, doi 10.13039/100007065;
Award ID: NA
Funded by: U.S. Department of Health and Human Services, doi 10.13039/100000002;
Award ID: NHLBI Z01 HL001051-23
Funded by: U.S. Department of Health and Human Services, doi 10.13039/100000002;
Award ID: NIH U2COD026506
Funded by: U.S. Department of Health and Human Services, doi 10.13039/100000002;
Award ID: GM149874
Funded by: U.S. Department of Health and Human Services, doi 10.13039/100000002;
Award ID: GM62248
Funded by: National Natural Science Foundation of China, doi 10.13039/501100001809;
Award ID: NSFC-22225304
Funded by: FOCEM, doi NA;
Award ID: COF 03/11
