The biological information rich scenario grants 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 mRNA, 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 these issues from a physico-chemical perspective, we have developed all atom energy based methodologies for whole genome analysis (ChemGenome), tertiary structure prediction of proteins (Bhageerath and Bhageerath-H) and protein/DNA targeted lead molecule design (Sanjeevini). The presentation will highlight as to how these can be configured into an assembly line to deliver hit molecules from genomic information.

Genomes to hit molecules in silico: A physico-chemical pathway

243rd National Meeting (2012)

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