Enhancing Hit Discovery in Virtual Screening through Absolute Protein–Ligand Binding Free-Energy Calculations-Reference-Cited by-同舟云学术

Enhancing Hit Discovery in Virtual Screening through Absolute Protein–Ligand Binding Free-Energy Calculations

Published:2023-05-11 Issue:10 Volume:63 Page:3171-3185
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Chen Wei¹,Cui Di¹,Jerome Steven V.²^ORCID,Michino Mayako³^ORCID,Lenselink Eelke B.⁴^ORCID,Huggins David J.³⁵^ORCID,Beautrait Alexandre¹,Vendome Jeremie¹,Abel Robert¹,Friesner Richard A.⁶^ORCID,Wang Lingle¹^ORCID

Affiliation:

1. Schrödinger, Inc., 1540 Broadway, 24th Floor, New York, New York 10036, United States

2. Schrödinger, Inc., 10201 Wateridge Circle, Suite 220, San Diego, California 92121, United States

3. Tri-Institutional Therapeutics Discovery Institute, 413 E. 69th Street, New York, New York 10065, United States

4. Galapagos NV, Generaal De Wittelaan L11 A3, 2800 Mechelen, Belgium

5. Department of Physiology and Biophysics, Weill Cornell Medical College of Cornell University, New York, New York 10065, United States

6. Department of Chemistry, Columbia University, New York, New York 10027, United States

Funder

Takeda Pharmaceutical Company

Rockefeller University

Tri-Institutional Therapeutics Discovery Institute

Weill Cornell Medicine

Memorial Sloan Kettering Cancer Center

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00013

Reference77 articles.

1. The Many Roles of Computation in Drug Discovery

2. Efficient Drug Lead Discovery and Optimization

3. Molecular dynamics simulations and drug discovery

4. Predicting Binding Free Energies: Frontiers and Benchmarks

5. Advancing Drug Discovery through Enhanced Free Energy Calculations

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