Computational Intelligence Tools to Study Molecular Interactions for Drug Design

7 Pages Posted: 14 Jun 2019

See all articles by Rajesh Kondabala

Rajesh Kondabala

Thapar Institute of Engineering and Technology

Vijay Kumar

Thapar Institute of Engineering & Technology

Amjad Alic

Thapar Institute of Engineering & Technology

Date Written: February 24, 2019

Abstract

Traditional drug designing and discovery is a long and slow process that takes nearly 15 years to release a new drug into the market. Computational Aided Drug Designing process is a promising approach that stimulates the traditional drug developing process by using different computational intelligence tools, those speeding up the drug designing and discovery process. Molecular interactions studies play a crucial role in CADD shows the affinity and bonding of drug and target are significant in drug designing. The drug and target interactions predicted by computational intelligence tools called Molecular Docking softwares. Docking tools find the best orientation and conformation of a ligand on the target molecule with a lower binding free energy to form a stable complex. Those tools also predict the interaction between protein-protein, protein-DNA, and drug-DNA respectively. Virtual screening is a docking process that screen and identifies the drug-like compounds from a large compound database like ZINC and PubChem by giving score through a scoring function build in them. This paper provides a comprehensive overview of molecular interaction tools their significance in drug development. Computational Aided Drug Designing is a broad, growing approach to fasten and minimizing the traditional drug designing process.

Suggested Citation

Kondabala, Rajesh and Kumar, Vijay and Alic, Amjad, Computational Intelligence Tools to Study Molecular Interactions for Drug Design (February 24, 2019). Proceedings of International Conference on Sustainable Computing in Science, Technology and Management (SUSCOM), Amity University Rajasthan, Jaipur - India, February 26-28, 2019. Available at SSRN: https://ssrn.com/abstract=3358246 or http://dx.doi.org/10.2139/ssrn.3358246

Rajesh Kondabala (Contact Author)

Thapar Institute of Engineering and Technology ( email )

Room.No: D-208, D-Block
Patiala
Punjab, Punjab 147004
India
9533125364 (Phone)

Vijay Kumar

Thapar Institute of Engineering & Technology ( email )

Patiala, Punjab
India

Amjad Alic

Thapar Institute of Engineering & Technology

Patiala, Punjab
India

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