Using Big Data Analytics to “Back Engineer” Protein Conformational Selection Mechanisms

Using Big Data Analytics to “Back Engineer” Protein Conformational Selection Mechanisms

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 le...

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Bibliographic Details
Main Authors: Shivangi Gupta, Jerome Baudry, Vineetha Menon
Format: Article
Language:English
Published: MDPI AG 2022-04-01
Series:Molecules
Subjects:
protein conformation selection
big data
deep learning
machine learning
feature selection
drug discovery
Online Access:https://www.mdpi.com/1420-3049/27/8/2509

Internet

https://www.mdpi.com/1420-3049/27/8/2509

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