Accelerating Cryptic Pocket Discovery Using AlphaFold-Reference-Cited by-同舟云学术

Accelerating Cryptic Pocket Discovery Using AlphaFold

Published:2023-03-22 Issue:14 Volume:19 Page:4355-4363
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Meller Artur¹²,Bhakat Soumendranath¹³^ORCID,Solieva Shahlo³^ORCID,Bowman Gregory R.¹³^ORCID

Affiliation:

1. Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis, 660 S. Euclid Ave., St. Louis, Missouri 63110, United States

2. Medical Scientist Training Program, Washington University in St. Louis, 660 S. Euclid Ave., St. Louis, Missouri 63110, United States

3. Department of Biochemistry and Biophysics, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States

Funder

David and Lucile Packard Foundation

National Institutes of Health

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c01189

Reference52 articles.

1. Predicting locations of cryptic pockets from single protein structures using the PocketMiner graph neural network

2. Investigating Cryptic Binding Sites by Molecular Dynamics Simulations

3. Designing small molecules to target cryptic pockets yields both positive and negative allosteric modulators

4. On the emergence of P-Loop NTPase and Rossmann enzymes from a Beta-Alpha-Beta ancestral fragment

5. Allosteric Inhibition Through Core Disruption

Cited by 40 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Innovative Mamba and graph transformer framework for superior protein-ligand affinity prediction;Microchemical Journal;2024-11

2. Resolving the conformational ensemble of a membrane protein by integrating small-angle scattering with AlphaFold;2024-09-07

3. Empowering AlphaFold2 for protein conformation selective drug discovery with AlphaFold2-RAVE;eLife;2024-09-06

4. Empowering AlphaFold2 for protein conformation selective drug discovery with AlphaFold2-RAVE;eLife;2024-09-06

5. Caught between a ROCK and a hard place: current challenges in structure-based drug design;Drug Discovery Today;2024-09