A Study of Archiving Strategies in Multi-Objective PSO for Molecular Docking

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.Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech

Body composition and physical fitness of undernourished South African rural primary school children

0.001), and with sit and reach (boys, B = 0.59, P = 0.03). CONCLUSION: In the present study in undernourished children, body composition was significantly related to physical fitness, but not always in the expected direction. It is therefore important to note that in this population, BMI should not be interpreted as a measure of fatness/overweight, but rather as an indicator of muscle mas