Is Structure-Based Drug Design Ready for Selectivity Optimization?-Reference-Cited by-同舟云学术

Is Structure-Based Drug Design Ready for Selectivity Optimization?

Published:2020-10-29 Issue:12 Volume:60 Page:6211-6227
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Albanese Steven K.¹²³^ORCID,Chodera John D.²^ORCID,Volkamer Andrea⁴^ORCID,Keng Simon³,Abel Robert³,Wang Lingle³^ORCID

Affiliation:

1. Louis V. Gerstner, Jr. Graduate School of Biomedical Sciences, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States

2. Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States

3. Schrödinger, Inc., New York, New York 10036, United States

4. Charitè-Universitätsmedizin Berlin, Charitèplatz 1, 10117 Berlin, Germany

Funder

National Cancer Institute

National Institute of General Medical Sciences

Cycle for Survival

Schr?dinger

Sloan Kettering Institute

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.0c00815

Reference73 articles.

1. Alchemical free energy methods for drug discovery: progress and challenges

2. CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data

3. ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

4. OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

5. Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations

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