Multi- Objective Genetic Algorithm for De Novo Drug Design
R. Vasundhara Devi1, S. Siva Sathya2, Mohane Selvaraj Coumar3
1Mrs. R. Vasundhara Devi, M. Tech Scholar, Department of computer Science, School of Engineering & Technology, Pondicherry University, Puducherry, India.
2Dr. S. Siva Sathya, Department of computer Science, School of Engineering & Technology, Pondicherry University, Puducherry, India.
3Dr. Mohane Selvaraj Coumar, Centre for Bioinformatics, School of Life Sciences, Pondicherry University, Puducherry, India.
Manuscript received on April 26, 2014. | Revised Manuscript received on May 03, 2014. | Manuscript published on May 05, 2014. | PP: 92-96 | Volume-4 Issue-2, May 2014. | Retrieval Number: B2211054214/2014©BEIESP
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©The Authors. Published By: Blue Eyes Intelligence Engineering and Sciences Publication (BEIESP). This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/
Abstract: Genetic algorithms, can be used to solve NP-hard problems in various domains, including computer-aided drug design (CADD). As design & development of a drug molecule takes a number of man years and is also an expensive process, use of computer-aided techniques could help to reduce the time required and the cost of developing drugs. De novo drug design (DNDD) is one of the CADD technique used to design drug-like molecules virtually from smaller fragments/building blocks. This paper proposes a multi-objective genetic algorithm for the de novo design of novel molecules similar to a known reference molecule, possessing drug-like properties from a given set of input fragments and reference molecules. It could be used to design a variety of other virtual drug-like molecules by varying the input fragments and reference molecules based on the user requirement.
Keywords: Computer-aided drug design, de novo drug design, multi-objective genetic algorithm.