PeptoGrid—Rescoring Function for AutoDock Vina to Identify New Bioactive Molecules from Short Peptide Libraries

PeptoGrid—Rescoring Function for AutoDock Vina to Identify New Bioactive Molecules from Short Peptide Libraries

Peptides are promising drug candidates due to high specificity and standout safety. Identification of bioactive peptides de novo using molecular docking is a widely used approach. However, current scoring functions are poorly optimized for peptide ligands. In this work, we present a novel algorithm...

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Bibliographic Details
Main Authors: Arthur O. Zalevsky, Alexander S. Zlobin, Vasilina R. Gedzun, Roman V. Reshetnikov, Maxim L. Lovat, Anton V. Malyshev, Igor I. Doronin, Gennady A. Babkin, Andrey V. Golovin
Format: Article
Language:English
Published: MDPI AG 2019-01-01
Series:Molecules
Subjects:
docking
peptides
rescoring
gabab receptor
Danio rerio
Online Access:http://www.mdpi.com/1420-3049/24/2/277

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