Lessons Learned over Four Benchmark Exercises from the Community Structure-Activity Resource

Heather A Carlson

doi:10.1021/acs.jcim.6b00182

Lessons Learned over Four Benchmark Exercises from the Community Structure-Activity Resource

J Chem Inf Model. 2016 Jun 27;56(6):951-4. doi: 10.1021/acs.jcim.6b00182.

Author

Heather A Carlson¹

Affiliation

¹ Department of Medicinal Chemistry, College of Pharmacy, University of Michigan , 428 Church Street, Ann Arbor, Michigan 48109-1065, United States.

Abstract

Preparing datasets and analyzing the results is difficult and time-consuming, and I hope the points raised here will help other scientists avoid some of the thorny issues we wrestled with.

Publication types

Editorial
Research Support, N.I.H., Extramural

MeSH terms

Confidence Intervals
Crystallography, X-Ray
Databases, Factual
Humans
Molecular Docking Simulation / methods*
Structure-Activity Relationship*

Grants and funding

U01 GM086873/GM/NIGMS NIH HHS/United States