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Ligand Design- A Multiobjective Optimization Based Approach

D. Sreedhar1 , S. Chandrika2

Section:Research Paper, Product Type: Journal Paper
Volume-5 , Issue-2 , Page no. 141-147, Feb-2017

Online published on Mar 01, 2017

Copyright © D. Sreedhar, S. Chandrika . This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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IEEE Style Citation: D. Sreedhar, S. Chandrika, “Ligand Design- A Multiobjective Optimization Based Approach,” International Journal of Computer Sciences and Engineering, Vol.5, Issue.2, pp.141-147, 2017.

MLA Style Citation: D. Sreedhar, S. Chandrika "Ligand Design- A Multiobjective Optimization Based Approach." International Journal of Computer Sciences and Engineering 5.2 (2017): 141-147.

APA Style Citation: D. Sreedhar, S. Chandrika, (2017). Ligand Design- A Multiobjective Optimization Based Approach. International Journal of Computer Sciences and Engineering, 5(2), 141-147.

BibTex Style Citation:
@article{Sreedhar_2017,
author = {D. Sreedhar, S. Chandrika},
title = {Ligand Design- A Multiobjective Optimization Based Approach},
journal = {International Journal of Computer Sciences and Engineering},
issue_date = {2 2017},
volume = {5},
Issue = {2},
month = {2},
year = {2017},
issn = {2347-2693},
pages = {141-147},
url = {https://www.ijcseonline.org/full_paper_view.php?paper_id=1193},
publisher = {IJCSE, Indore, INDIA},
}

RIS Style Citation:
TY - JOUR
UR - https://www.ijcseonline.org/full_paper_view.php?paper_id=1193
TI - Ligand Design- A Multiobjective Optimization Based Approach
T2 - International Journal of Computer Sciences and Engineering
AU - D. Sreedhar, S. Chandrika
PY - 2017
DA - 2017/03/01
PB - IJCSE, Indore, INDIA
SP - 141-147
IS - 2
VL - 5
SN - 2347-2693
ER -

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Abstract

Excess accumulation or inadequate production of certain protein leads to diseases. A drug can play most important role in this scenario. A drug is an organic molecule that triggers or inhibits the function of a biomolecule such as a protein; this will be beneficial to the patient. In the most basic sense, drug design involves the design of small molecules that are complementary in shape and charge to the bio molecular target with which they interact and therefore will bind to it. The process of drug discovery by laboratory experiments is time consuming and very expensive. To reduce the time and cost of drug discovery process, computational techniques are incorporated to speed up the process. Initially dock the molecular fragments obtained by breaking the sigma bonds between the bioactive molecules against tuberculosis to the target site of the protein using docking software known as AutoDock. The score obtained from this is given as input to the program. Then, prioritize the fragments using Multiobjective Differential Evolution (MODE) algorithm with two objectives namely oral bioavailability and free energy. Next step is to design set of ligand molecules that can be represented as an array of fragments. Then analyses the performance of proposed approach by comparing it with another multiobjective optimization algorithm namely Archived Multiobjective Simulated Annealing (AMOSA).

Key-Words / Index Term

Drug Discovery, Drug Design, Multi-objective Differential Evolution, AMOSA

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