A Distributional Model of Bound Ligand Conformational Strain: From Small Molecules up to Large Peptidic Macrocycles-Reference-Cited by-同舟云学术

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A Distributional Model of Bound Ligand Conformational Strain: From Small Molecules up to Large Peptidic Macrocycles

Published:2023-01-26 Issue:3 Volume:66 Page:1955-1971
ISSN:0022-2623
Container-title:Journal of Medicinal Chemistry
language:en
Short-container-title:J. Med. Chem.

Author:

Jain Ajay N.¹^ORCID,Brueckner Alexander C.²,Cleves Ann E.¹^ORCID,Reibarkh Mikhail³^ORCID,Sherer Edward C.³^ORCID

Affiliation:

1. Research & Development, BioPharmics LLC, Sonoma County, California95404, United States

2. Molecular Structure & Design, Bristol Myers Squibb, Princeton, New Jersey08543, United States

3. Analytical Research and Development, Merck & Co. Inc., Rahway, New Jersey07065, United States

Publisher

American Chemical Society (ACS)

Subject

Drug Discovery,Molecular Medicine

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jmedchem.2c01744

Reference37 articles.

1. Conformational changes of small molecules binding to proteins

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

3. Toward accurate relative energy predictions of the bioactive conformation of drugs

4. Conformational Sampling and Energetics of Drug-Like Molecules

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1. Expansive discovery of chemically diverse structured macrocyclic oligoamides;Science;2024-04-26

2. Generation of 3D molecules in pockets via a language model;Nature Machine Intelligence;2024-01-15

3. Exploring protein–ligand binding affinity prediction with electron density-based geometric deep learning;RSC Advances;2024

4. Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design;Journal of Computer-Aided Molecular Design;2023-08-03

5. Unmasking the True Identity of Rapamycin’s Minor Conformer;Journal of Natural Products;2023-07-11

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