PyPLIF HIPPOS and Receptor Ensemble Docking Increase the Prediction Accuracy of the Structure-Based Virtual Screening Protocol Targeting Acetylcholinesterase

Autor:	Enade P. Istyastono, Florentinus Dika Octa Riswanto, Nunung Yuniarti, Vivitri D. Prasasty, Sudi Mungkasi
Jazyk:	angličtina
Rok vydání:	2022
Předmět:	PyPLIF HIPPOS AutoDock Vina receptor ensemble docking machine learning drug discovery acetylcholinesterase Organic chemistry QD241-441
Zdroj:	Molecules, Vol 27, Iss 17, p 5661 (2022)
Druh dokumentu:	article
ISSN:	1420-3049
DOI:	10.3390/molecules27175661
Popis:	In this article, the upgrading process of the structure-based virtual screening (SBVS) protocol targeting acetylcholinesterase (AChE) previously published in 2017 is presented. The upgraded version of PyPLIF called PyPLIF HIPPOS and the receptor ensemble docking (RED) method using AutoDock Vina were employed to calculate the ensemble protein–ligand interaction fingerprints (ensPLIF) in a retrospective SBVS campaign targeting AChE. A machine learning technique called recursive partitioning and regression trees (RPART) was then used to optimize the prediction accuracy of the protocol by using the ensPLIF values as the descriptors. The best protocol resulting from this research outperformed the previously published SBVS protocol targeting AChE.
Databáze:	Directory of Open Access Journals
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