RT Conference Proceedings
T1 A Study of Archiving Strategies in Multi-Objective PSO for Molecular Docking
A1 García-Nieto, José Manuel
A1 López-Camacho, Esteban
A1 García Godoy, María Jesús
A1 Nebro-Urbaneja, Antonio Jesús
A1 Durillo, Juan J.
A1 Aldana-Montes, José Francisco
K1 Optimización matemática
AB Molecular docking is a complex optimization problem aimed at predicting the position of a ligand molecule in the active site of a receptor with the lowest binding energy. This problem can be formulated as a bi-objective optimization problem by minimizing the binding energy and the Root Mean Square Deviation (RMSD) difference in the coordinates of ligands. In this context, the SMPSO multi-objective swarm-intelligence algorithm has shown a remarkable performance. SMPSO is characterized by having an external archive used to store the non-dominated solutions and also as the basis of the leader selection strategy. In this paper, we analyze several SMPSO variants based on different archiving strategies in the scope of a benchmark of molecular docking instances. Our study reveals that the SMPSOhv, which uses an hypervolume contribution based archive, shows the overall best performance.
YR 2016
FD 2016-09-30
LK http://hdl.handle.net/10630/12124
UL http://hdl.handle.net/10630/12124
LA eng
NO Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech.
DS RIUMA. Repositorio Institucional de la Universidad de Málaga
RD 21 ene 2026