Gene to Drug
A Molecular Bioinformatics Approach
Department of Chemistr
y & Supercomputing Facility for
Indian Institute of Technology, Hauz Khas, New Delhi
The world wide genome sequencing efforts and the concurrent developments in scientific
software implementations on massively parallel computer architectures grant us the
opportunity to dream that all genes and proteins in a cell woul
d be identified, their spatial
and temporal connections understood, their functions established, their structures
determined so that drug design could be undertaken against suitable targets to develop
individualized medicine almost in an automated way.
his dream, we have developed
chemical model (
for genome analysis
computational pathway for protein structure
and a comprehensive binding affinity based
ead design protocol (
could distinguish genes
genes in 331 bacterial genomes
20 eukaryotic genomes
with > 90%
. The protein structure prediction pathway could successfully bracket native
n the 10
lowest energy structures for 50 small alpha helical and mixed
The drug design protocols could sort drugs from non
The presentation will highlight a molecular
level hypothesis driven bioinformatics
approach to genome analysis and protein structure prediction.
Dutta,S., Singhal,P., Agrawal,P., Tomer,R., Kritee, Khurana,E. and Jayaram.B.
Chemical Model for Analyzing DNA sequences
Chemical Information & Mo
(a), Narang,P, Bhushan,K., Bose,S. and Jayaram,B.
A computational pathway for
like structures for small alpha helical globular proteins
Phys. Chem. Chem. Phys.,
(b) Narang,P, Bhushan,K., Bose, S.,
Protein structure evaluation using an all atom energy based empirical
J. Biomol. Struct. Dyn.,
) Jayaram et al.,
Bhageerath, Nucleic Acid Res.,
, 34, 6195
N and Jayaram,B. A
finity Based Computational Pathway for
Site Directed Lead Molecule Design:Some Promises and Perspectives.
Drug Design Reviews
(b) Jain, T and Jayaram, B.
atom energy based computational protocol for predicting binding
(c) Jain, T and Jayaram,
A computational protocol for predicting the binding affinities of zinc
oinformatics, in press; (d) Shaikh, S.A. and Jayaram, B.
A swift all
energy based computational protocol to predict DNA
Drug binding affinity and
J. Med. Chem.