XGen: Real-Space Fitting of Complex Ligand Conformational Ensembles to X-ray Electron Density Maps-Reference-Cited by-同舟云学术

XGen: Real-Space Fitting of Complex Ligand Conformational Ensembles to X-ray Electron Density Maps

Published:2020-09-02 Issue:18 Volume:63 Page:10509-10528
ISSN:0022-2623
Container-title:Journal of Medicinal Chemistry
language:en
Short-container-title:J. Med. Chem.

Author:

Jain Ajay N.¹^ORCID,Cleves Ann E.²^ORCID,Brueckner Alexander C.³,Lesburg Charles A.³^ORCID,Deng Qiaolin³^ORCID,Sherer Edward C.³^ORCID,Reibarkh Mikhail Y.³

Affiliation:

1. Bioengineering and Therapeutic Sciences, University of California, San Francisco, California 94143 United States

2. BioPharmics LLC, Santa Rosa, California 95404 United States

3. Merck and Co., Inc., Kenilworth, New Jersey 07033 United States

Publisher

American Chemical Society (ACS)

Subject

Drug Discovery,Molecular Medicine

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jmedchem.0c01373

Reference24 articles.

1. Conformational Analysis of Drug-Like Molecules Bound to Proteins: An Extensive Study of Ligand Reorganization upon Binding

2. Accurate assessment of the strain energy in a protein-bound drug using QM/MM X-ray refinement and converged quantum chemistry

3. The good, the bad and the twisted: a survey of ligand geometry in protein crystal structures

4. Automated ligand placement and refinement with a combined force field and shape potential

5. Improved ligand geometries in crystallographic refinement usingAFITTinPHENIX

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3. Ligand binding remodels protein side-chain conformational heterogeneity;eLife;2022-03-21

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