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Artículo
Solving molecular flexible docking problems with metaheuristics: A comparative study
(Elsevier, 2015)
The main objective of the molecular docking problem is to find a conformation between a small molecule (ligand) and a receptor molecule with minimum binding energy. The quality of the docking score depends on two factors: ...
Artículo
Solving Molecular Docking Problems with Multi-Objective Metaheuristics
(MDPI, 2015)
Molecular docking is a hard optimization problem that has been tackled in the past with metaheuristics, demonstrating new and challenging results when looking for one objective: the minimum binding energy. However, only a ...
Artículo
Multi-objective ligand-protein docking with particle swarm optimizers
(Elsevier, 2019)
In the last years, particle swarm optimizers have emerged as prominent search methods to solve the molecular docking problem. A new approach to address this problem consists in a multi-objective formulation, minimizing the ...
Artículo
Molecular Docking Optimization in the Context of Multi-Drug Resistant and Sensitive EGFR Mutants
(MDPI, 2016)
The human Epidermal Growth Factor (EGFR) plays an important role in signaling pathways, such as cell proliferation and migration. Mutations like G719S, L858R, T790M, G719S/T790M or T790M/L858R can alter its conformation, ...
Ponencia
A New Multi-Objective Approach for Molecular Docking Based on RMSD and Binding Energy
(Springer, 2016)
Ligand-protein docking is an optimization problem based on predicting the position of a ligand with the lowest binding energy in the active site of the receptor. Molecular docking problems are traditionally tackled with ...