About the Authors

Bo-Xue Tian

Affiliations Department of Pharmaceutical Chemistry, School of Pharmacy, University of California, San Francisco, San Francisco, California, United States of America, California Institute for Quantitative Biomedical Research, University of California, San Francisco, San Francisco, California, United States of America

Frank H. Wallrapp

Affiliations Department of Pharmaceutical Chemistry, School of Pharmacy, University of California, San Francisco, San Francisco, California, United States of America, California Institute for Quantitative Biomedical Research, University of California, San Francisco, San Francisco, California, United States of America

Gemma L. Holiday

Affiliations California Institute for Quantitative Biomedical Research, University of California, San Francisco, San Francisco, California, United States of America, Department of Bioengineering and Therapeutic Sciences, University of California, San Francisco, San Francisco, California, United States of America

Jeng-Yeong Chow

Affiliation Department of Chemistry, University of Utah, Salt Lake City, Utah, United States of America

Patricia C. Babbitt

Affiliations California Institute for Quantitative Biomedical Research, University of California, San Francisco, San Francisco, California, United States of America, Department of Bioengineering and Therapeutic Sciences, University of California, San Francisco, San Francisco, California, United States of America

C. Dale Poulter

Affiliation Department of Chemistry, University of Utah, Salt Lake City, Utah, United States of America

Matthew P. Jacobson

matt.jacobson@ucsf.edu

Affiliations Department of Pharmaceutical Chemistry, School of Pharmacy, University of California, San Francisco, San Francisco, California, United States of America, California Institute for Quantitative Biomedical Research, University of California, San Francisco, San Francisco, California, United States of America

Competing Interests

MPJ is a consultant for Schrödinger LLC, which licenses, develops, and distributes software used in this work. All other authors have declared that no competing interests exist.

Author Contributions

Conceived and designed the experiments: BXT CDP MPJ. Performed the experiments: BXT FHW. Analyzed the data: BXT FHW. Contributed reagents/materials/analysis tools: BXT FHW GLH PCB CDP MPJ. Wrote the paper: BXT FHW GLH JYC PCB CDP MPJ.