Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation-Reference-Cited by-同舟云学术

Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation

Published:2023-12-15 Issue:1 Volume:20 Page:477-489
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Coskun Dilek¹,Lihan Muyun¹,Rodrigues João P. G. L. M.¹^ORCID,Vass Márton²,Robinson Daniel²,Friesner Richard A.³^ORCID,Miller Edward B.¹^ORCID

Affiliation:

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

2. Schrödinger Technologies Limited, Davidson House, First Floor, Reading RG1 3 EU, U.K.

3. Department of Chemistry, Columbia University, 3000 Broadway, MC 3110, New York, New York 10036, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00839

Reference43 articles.

1. G Protein-Coupled Receptors as Targets for Approved Drugs: How Many Targets and How Many Drugs?

2. GPCRDB: an information system for G protein-coupled receptors

3. Highly accurate protein structure prediction with AlphaFold

4. Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures

5. Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation

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