About the Authors

Xiaojun Wu

Contributed equally to this work with: Xiaojun Wu, Siwei Xie

Roles Data curation, Formal analysis, Investigation, Methodology, Software, Writing – original draft, Writing – review & editing

Affiliation Computational Biology Department, School of Computer Science, Carnegie Mellon University, Pittsburgh, Pennsylvania, United States of America

Siwei Xie

Contributed equally to this work with: Xiaojun Wu, Siwei Xie

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

Affiliation Computational Biology Department, School of Computer Science, Carnegie Mellon University, Pittsburgh, Pennsylvania, United States of America

Lirong Wang

Roles Formal analysis, Investigation, Writing – review & editing

Affiliations Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, Pennsylvania, United States of America, Drug Discovery Institute, University of Pittsburgh, Pittsburgh, Pennsylvania, United States of America

Peihao Fan

Roles Formal analysis, Writing – review & editing

Affiliation Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, Pennsylvania, United States of America

Songwei Ge

Roles Software, Writing – review & editing

Affiliation School of Information, Renmin University of China, Beijing, China

Xiang-Qun Xie

Roles Formal analysis, Investigation, Writing – review & editing

Affiliations Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, Pennsylvania, United States of America, Drug Discovery Institute, University of Pittsburgh, Pittsburgh, Pennsylvania, United States of America, Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, Pennsylvania, United States of America, Department of Structural Biology, University of Pittsburgh, Pittsburgh, Pennsylvania, United States of America

Wei Wu

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

weiwu2@cs.cmu.edu

Affiliation Computational Biology Department, School of Computer Science, Carnegie Mellon University, Pittsburgh, Pennsylvania, United States of America

Competing Interests

The authors have declared that no competing interests exist.