Department of Chemistry & Kusuma School of Biological Sciences & Supercomputing Facility for Bioinformatics & Computational Biology, Indian Institute of Technology, Delhi, Hauz Khas, New Delhi-110016, India.
Recent advances in genome sequencing projects and the concurrent developments in scientific softwares implemented on massively parallel computer platforms grant us the opportunity to sketch a computational pathway from Genome → Gene → Protein → Drug to develop personalized medicine almost in an automated way. Currently however, without the help of any database, an inspection of a DNA sequence does not tell us whether it is likely to be a gene and if it is a gene for messenger RNA, what the likely three dimensional structure of its protein product is. Also drug design softwares fall short of expectations even if the structures of drug targets are known. Addressing the above issues from a physico-chemical perspective, we have developed a whole genome analysis methodology based on DNA energetics (ChemGenome1 ), an all atom energy based computational protocol for narrowing down the search space for locating tertiary structures of proteins (Bhageerath2 and Bhageerath-H) and a binding free energy based methodology for protein/DNA targeted lead molecule design (Sanjeevini3 ). The presentation will highlight some recent advances in these three areas and how these are being configured into an assembly line to deliver hit molecules from genomic information. Read More …