Current Medicinal Chemistry

Atta-ur-Rahman, FRS
Honorary Life Fellow
Kings College
University of Cambridge


Bio-Inspired Algorithms Applied to Molecular Docking Simulations

Author(s): G. Heberle and W. F. de Azevedo

Affiliation: Av. Ipiranga, 6681, CEP 90619-900,Porto Alegre, Rio Grande do Sul, Brazil.


Nature as a source of inspiration has been shown to have a great beneficial impact on the development of new computational methodologies. In this scenario, analyses of the interactions between a protein target and a ligand can be simulated by biologically inspired algorithms (BIAs). These algorithms mimic biological systems to create new paradigms for computation, such as neural networks, evolutionary computing, and swarm intelligence. This review provides a description of the main concepts behind BIAs applied to molecular docking simulations. Special attention is devoted to evolutionary algorithms, guided-directed evolutionary algorithms, and Lamarckian genetic algorithms. Recent applications of these methodologies to protein targets identified in the Mycobacterium tuberculosis genome are described.

Keywords: Bio-inspired computing, evolutionary algorithms, molecular docking, structure-based virtual screening, protein-ligand, docking, InhA, PNP, EPSP synthase, quantum states

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Article Details

Page: [1339 - 1352]
Pages: 14
DOI: 10.2174/092986711795029573
Price: $58