About the Authors

Lieyang Chen

Roles Conceptualization, Data curation, Formal analysis, Investigation, Validation, Writing – original draft, Writing – review & editing

Affiliations Department of Chemistry, Lehman College, Bronx, New York, United States of America, Ph.D. program in Biochemistry, The Graduate Center of the City University of New York, New York, United States of America

Anthony Cruz

Roles Data curation, Investigation, Software, Validation

Affiliations Department of Chemistry, Lehman College, Bronx, New York, United States of America, Ph.D. program in Chemistry, The Graduate Center of the City University of New York, New York, United States of America

Steven Ramsey

Roles Investigation, Software, Validation

Affiliations Department of Chemistry, Lehman College, Bronx, New York, United States of America, Ph.D. program in Biochemistry, The Graduate Center of the City University of New York, New York, United States of America

Callum J. Dickson

Roles Conceptualization, Methodology, Supervision, Writing – review & editing

Affiliation Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for Biomedical Research, Cambridge, Massachusetts, United States of America

Jose S. Duca

Roles Project administration, Supervision, Validation

Affiliation Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for Biomedical Research, Cambridge, Massachusetts, United States of America

Viktor Hornak

Roles Conceptualization, Data curation, Investigation, Methodology, Supervision, Writing – review & editing

Affiliation Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for Biomedical Research, Cambridge, Massachusetts, United States of America

David R. Koes

Roles Conceptualization, Data curation, Funding acquisition, Methodology, Resources, Software, Supervision, Validation, Writing – review & editing

Affiliation Department of Computational and System Biology, University of Pittsburgh, Pittsburgh, Pennsylvania, United States of America

Tom Kurtzman

Roles Conceptualization, Data curation, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Writing – original draft, Writing – review & editing

simpleliquid@gmail.com

Affiliations Department of Chemistry, Lehman College, Bronx, New York, United States of America, Ph.D. program in Biochemistry, The Graduate Center of the City University of New York, New York, United States of America, Ph.D. program in Chemistry, The Graduate Center of the City University of New York, New York, United States of America

Competing Interests

The authors’ affiliation with Deep Waters, LLC (T.K., A.C.) and Novartis (C.J.D., V.H., and J.S.D.) does not alter our adherence to PLOS ONE policies on sharing data and materials.