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Multi-objective Genetic Algorithm for De Novo Drug Design


R. Vasundhara Devi*, S. Siva Sathya and S. Mohane Coumar   Pages 1 - 13 ( 13 )


Background: Genetic algorithm being a famous evolutionary algorithm, multiple objectives of drug design are solved using weighted sum approach.

Objective: To design a computational tool for the de novo design of novel drug-like molecules to aid in the discovery of new drugs using Genetic algorithm and chemical fragment library and reference molecules.

Method: Multi-objective optimization using genetic algorithm and weighted sum approach.

Results: The drug-like molecules for the reference molecules such as Lidocaine, Furano-pyrimidine, Imatinib, Atorvastatin and Glipizide.

Conclusion: The performance of the MOGADdrug tool is evaluated using 5 reference molecules and the designed molecules are compared with Zinc and Pubchem databases along with their docking investigations.


De novo drug design, Drug-likeness, Genetic algorithm, Multi-objective optimization, Oral bio-availability, Tanimoto similarity.


Department of Computer Science, Pondicherry University, Pondicherry, Department of Computer Science, Pondicherry University, Pondicherry, Centre for Bioinformatics, Pondicherry University Name, Pondicherry

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