Sensitivity in Binding Free Energies Due to Protein Reorganization
Author:
Affiliation:
1. Schrödinger, Inc., 120 West 45th Street, New York, New York 10036, United States
Funder
Division of Graduate Education
National Institute of General Medical Sciences
Schrödinger
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00532
Reference64 articles.
1. Homologous ligands accommodated by discrete conformations of a buried cavity
2. How many drug targets are there?
3. Drugs and their molecular targets: an updated overview
4. An Overview on GPCRs and Drug Discovery: Structure-Based Drug Design and Structural Biology on GPCRs
5. Binding Free Energy Calculations for Lead Optimization: Assessment of Their Accuracy in an Industrial Drug Design Context
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