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Online Journal of Bioinformatics 

Volume 17(3):168-179, 2016

Review:Molecular modeling computer aided drug design


Nishtha Singh, Sonal Upadhyay, Ankur Jaiswar, Anshu Tripathi, Nidhi Mishra.


Applied Science Division, Indian Institute of Information Technology, Allahabad, India)




Singh N, Upadhyay S, Jaiswar A, Tripathi A, Mishra N., Molecular modeling computer aided drug design, Onl J Bioinform., 17(3):168-179, 2016. We review molecular modeling computer aided drug design (CADD) used for discovery and development of drugs. Generation of new therapeutic drugs is an intricate and time consuming process. Molecular modeling (MM) reveals dimensional features of drug receptors and interactions at molecular level. MM uses quantum and molecular mechanics, and molecular dynamics to evaluate conformation., structure activity relationships, dimensional database search and structural chemistry whereas CADD increases speed and efficiency of the drug development process. CADD includes filters to exclude compounds with poor absorption, distribution, metabolism, excretion and toxic properties. CADD can also identify, validate and optimize a target or receptor for a lead compound.


Keywords: Molecular modeling; Molecular mechanics; Quantum mechanics; Computer aided drug designing