About the Authors

Xiaoyu Wang

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

Affiliation Computational Chemistry Department, Shanghai ChemPartner Co., Ltd., Shanghai, China

Yu Chen

Roles Formal analysis, Investigation, Writing – original draft, Writing – review & editing

Affiliation Computational Chemistry Department, Shanghai ChemPartner Co., Ltd., Shanghai, China

Steven Zhang

Roles Conceptualization, Writing – review & editing

Affiliation Chemistry Department, Shanghai ChemPartner Co., Ltd., Shanghai, China

Jinxia Nancy Deng

Roles Conceptualization, Formal analysis, Funding acquisition, Investigation, Project administration, Resources, Supervision, Writing – review & editing

ndeng@chempartner.us

Affiliation Computational Chemistry Department, ChemPartner, South San Francisco, CA, United States of America

Competing Interests

Commercial affiliation does not alter our adherence to PLOS ONE policies on sharing data and materials. The authors declare no competing financial interest.