MolDock applied to structure-based virtual screening.
Molecular docking is a simulation process where the binding of a small molecule is identified in the structure of a protein target. There are several different computational approaches to solve this problem. Here it will be described recent developments in application of evolutionary algorithms to molecular docking simulations. Evolutionary algorithms are classified as a group of computational techniques based on the concepts of Darwin's theory of evolution that are designed to the best possible find solution to optimisation problems. A successfully implementation of this algorithm can be found in the program MolDock. The main features of MolDock are reviewed here we also describe application of MolDock to purine nucleoside phosphorylase, shikimate kinase and cyclin-dependent kinase 2.
De Azevedo
Walter Filgueira
WF
Faculdade de Biociências, Instituto Nacional de Ciência e Tecnologia em Tubercelose-CNPq, Laboratório de Bioquímica Estrutural (LaBioQuest), Pontificia Universidade Católica do Rio Grande do Sul - PUCRS, Porto Alegre, Brazil. walter@azevedolab.net
D000465:Algorithms; D001665:Binding Sites; D003198:Computer Simulation; D016503:Drug Delivery Systems; D015195:Drug Design; D006801:Humans; D008958:Models, Molecular; D011485:Protein Binding