Using Big Data Analytics to "Back Engineer" Protein Conformational Selection Mechanisms.

ABSTRACT: In the living cells, proteins bind small molecules (or "ligands") through a "conformational selection" mechanism, where a subset of protein structures are capable of binding the small molecules well while most other protein structures are not capable of such binding. The present work uses machine learning approaches to identify, in a very large amount of protein:ligand complexes, what protein properties are associated with their capacity to bind small molecules. In order to do so, we calculate 40 physicochemical properties on about 1.5 millions of protein conformations: ligand and protein conformations. This work describes a machine learning approach to identify the unique physico-chemical descriptors of a protein that maximize the prediction rate of potential protein molecular conformatio

SUBMITTER: Gupta S 

PROVIDER: S-EPMC9025728 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature