Hybrid-genetic algorithms for flexible ligand docking

Issue title: Evolutionary computation in bioinformatics

Article type: Research Article

Authors: Ghosh, Ashish | Sen, Anindya

Affiliations: Machine Intelligence Unit, Indian Statistical Institute, 203 B. T. Road, Kolkata-700 108, India

Note: [] Corresponding author. E-mail: [email protected]

Abstract: The present paper attempts to employ hybrid genetic algorithms (GAs) to solve the flexible-ligand docking problem i.e. predicting the binding conformation of a flexible ligand molecule into a rigid protein. Our hybrid GA scheme uses the concept of Lamarckian genetics to perform a local search about an individual, followed by replacing it with a better solution found in its neighborhood. Two local search schemes have been investigated and their performance relative to the standard GA have been compared. Preliminary results obtained on a set of three protein-ligand complexes are encouraging.

Journal: Journal of Intelligent & Fuzzy Systems, vol. 18, no. 6, pp. 561-574, 2007