Cheminformatics: A Modern tool in Drug Discovery

IJSRD: International Journal for Scientific Research & Development

Author(s):
Dr. Mamta Sharma , Aditi Mahavidyala (Delhi University); Anil Kumar Dahiya, I.E.I. (India); Dr. Sunita Dahiya, Aditi Mahavidyala (Delhi University)

Keywords:
Cheminformatics, Drug Discovery, HTS

Abstract:

The introduction of the high throughput screening and the combinatorial chemistry techniques has resulted in to a huge increase in the volumes of data about structures and their bioactivities. The explosion of data has increased the need for integration of chemical information with molecular modeling techniques. Knowledge management is playing a major role in almost all chemical and pharmaceutical companies. New cheminformatics units are created to assist on-going drug discovery programs. Many studies have appeared on cheminformatics; however this paper briefly outlines the process, methodology and effective implementation of cheminformatics in both small and large organizations successfully by bridging vital link between theoretical design and in drug design through extraction of information from the data and convert into knowledge. This research will provide valuable information on the Impact of cheminformatics on drug discovery cycle, comparison of old method and new method of drug discovery, understanding bioinformatics, chemogenomics, cheminformatics and molecular modeling, use of combitorial chemistry, property evaluation, protein and ligand selection process by HTS.

1.Introduction:

Competition and cost over the years has changed the drug design paradigm from the old hit and trial approach to a newautomated drug design approach which allows generation of tailor made design of active molecules. It has not only resulted intargeted drug discovery but has also reduced drug development cycle time. The need for introducing newer molecules that are superior using automated approach will make drug discovery a highly knowledge specific .

Knowledge management is playing a major role in almost all chemical and pharmaceutical companies. New cheminformatics units are created to assist on-going drug discovery programs. Many studies have appeared on cheminformatics, however this paper briefly outlines the process, methodology and effective implementation of cheminformatics in both small and large organizations successfully by bridging vital link between theoretical design and in drug design through extraction of information from the data and convert into knowledge.This study is intended to answer the two major questions in the field of drug designing-

*What to test next?
*What to make next? 

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