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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
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