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Updated: Dec 17, 2025

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules
Published on: July 25, 2013
Multi-objective Genetic Algorithm for De Novo Drug Design (MoGADdrug)
R Vasundhara Devi1, S Siva Sathya1, Mohane S Coumar2
1Department of Computer Science, Pondicherry University, Pondicherry, India.
Background:
A multi-objective genetic algorithm for De novo drug design (MoGADdrug) has been proposed in this paper for the design of novel drug-like molecules similar to some reference molecules. The algorithm developed accepts a set of fragments extracted from approved drugs and available in fragment libraries and combines them according to specified rules to discover new drugs through the in-silico method.
Methods:
For this process, a genetic algorithm has been used, which encodes the fragments as genes of variable length chromosomes and applies various genetic operators throughout the generations. A weighted sum approach is used to simultaneously optimize the structural similarity of the new drug to a reference molecule as well as its drug-likeness property.
Results:
Five reference molecules namely Lidocaine, Furano-pyrimidine derivative, Imatinib, Atorvastatin and Glipizide have been chosen for the performance evaluation of the algorithm.
Conclusion:
Also, the newly designed molecules were analyzed using ZINC, PubChem databases and docking investigations.
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