Distribution of Bound Conformations in Conformational Ensembles for X-ray Ligands Predicted by the ANI-2X Machine Learning Potential-Reference-Cited by-同舟云学术

Distribution of Bound Conformations in Conformational Ensembles for X-ray Ligands Predicted by the ANI-2X Machine Learning Potential

Published:2023-10-30 Issue:21 Volume:63 Page:6608-6618
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Han Fengyang¹,Hao Dongxiao²,He Xibing¹^ORCID,Wang Luxuan¹,Niu Taoyu¹,Wang Junmei¹^ORCID

Affiliation:

1. Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States

2. School of Electronics and Information Engineering, Ankang University, Ankang 725000, China

Funder

Division of Chemistry

Education Department of Shaanxi Province

National Natural Science Foundation of China

National Institute of General Medical Sciences

Ankang University

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.3c01350

Reference24 articles.

1. Computational approaches streamlining drug discovery

2. A practical guide to large-scale docking

3. Conformation Generation: The State of the Art

4. 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

5. Rapid, Accurate, Precise, and Reliable Relative Free Energy Prediction Using Ensemble Based Thermodynamic Integration

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