GRAM: A True Null Model for Relative Binding Affinity Predictions-Reference-Cited by-同舟云学术

GRAM: A True Null Model for Relative Binding Affinity Predictions

Published:2019-12-24 Issue:1 Volume:60 Page:11-16
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Cui Guanglei¹^ORCID,Graves Alan P.¹,Manas Eric S.¹

Affiliation:

1. Computational and Modeling Science U.S., Platform Technology and Sciences, GlaxoSmithKline Pharmaceuticals, 1250 South Collegeville Road, Collegeville, Pennsylvania 19426, United States

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.9b00939

Reference22 articles.

1. Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

2. High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases

3. Thermodynamics of cavity formation in water. A molecular dynamics study

4. Ligand-receptor interactions

5. Monte Carlo simulation of differences in free energies of hydration

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