What Features of Ligands Are Relevant to the Opening of Cryptic Pockets in Drug Targets?

Small-molecule drug design aims to identify inhibitors that can specifically bind to a functionally important region on the target, i.e., an active site of an enzyme. Identification of potential binding pockets is typically based on static three-dimensional structures. However, small molecules may i...

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Bibliografske podrobnosti

Principais autores:	Zhonghua Xia, Pavel Karpov, Grzegorz Popowicz, Michael Sattler, Igor V. Tetko
Format:	Artigo
Jezik:	Inglês
Izdano:	MDPI AG 2022-01-01
Serija:	Informatics
Teme:	pocket change ligand inducer pocket volume machine learning
Online dostop:	https://www.mdpi.com/2227-9709/9/1/8
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