GPathFinder: Identification of Ligand-Binding Pathways by a Multi-Objective Genetic Algorithm

GPathFinder: Identification of Ligand-Binding Pathways by a Multi-Objective Genetic Algorithm

Protein−ligand docking is a widely used method to generate solutions for the binding of a small molecule with its target in a short amount of time. However, these methods provide identification of physically sound protein−ligand complexes without a complete view of the binding pr...

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Bibliographic Details
Main Authors: José-Emilio Sánchez-Aparicio, Giuseppe Sciortino, Daniel Viladrich Herrmannsdoerfer, Pablo Orenes Chueca, Jaime Rodríguez-Guerra Pedregal, Jean-Didier Maréchal
Format: Article
Language:English
Published: MDPI AG 2019-06-01
Series:International Journal of Molecular Sciences
Subjects:
multi-objective genetic algorithm
molecular modeling
ligand diffusion
computational chemistry
molecular docking
drug design
Online Access:https://www.mdpi.com/1422-0067/20/13/3155

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https://www.mdpi.com/1422-0067/20/13/3155

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