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

[Image: see text] The internal conformational strain incurred by ligands upon binding a target site has a critical impact on binding affinity, and expectations about the magnitude of ligand strain guide conformational search protocols. Estimates for bound ligand strain begin with modeled ligand atom...

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Detalles Bibliográficos
Autores principales: Jain, Ajay N., Brueckner, Alexander C., Cleves, Ann E., Reibarkh, Mikhail, Sherer, Edward C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9923749/
https://www.ncbi.nlm.nih.gov/pubmed/36701387
http://dx.doi.org/10.1021/acs.jmedchem.2c01744

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9923749/
https://www.ncbi.nlm.nih.gov/pubmed/36701387
http://dx.doi.org/10.1021/acs.jmedchem.2c01744

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