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OJBTM
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)
ABSTRACT
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