Virtual Screening of Small Molecules Targeting BCL2 with Machine Learning, Molecular Docking, and MD Simulation.

Autor:	Tondar, Abtin, Sánchez-Herrero, Sergio, Bepari, Asim Kumar, Bahmani, Amir, Calvet Liñán, Laura, Hervás-Marín, David
Předmět:	MOLECULAR docking SMALL molecules ARTIFICIAL neural networks MEDICAL screening MACHINE learning
Zdroj:	Biomolecules (2218-273X); May2024, Vol. 14 Issue 5, p544, 18p
Abstrakt:	This study aimed to identify potential BCL-2 small molecule inhibitors using deep neural networks (DNN) and random forest (RF), algorithms as well as molecular docking and molecular dynamics (MD) simulations to screen a library of small molecules. The RF model classified 61% (2355/3867) of molecules as 'Active'. Further analysis through molecular docking with Vina identified CHEMBL3940231, CHEMBL3938023, and CHEMBL3947358 as top-scored small molecules with docking scores of −11, −10.9, and 10.8 kcal/mol, respectively. MD simulations validated these compounds' stability and binding affinity to the BCL2 protein. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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