MBT consultant (research and development) Dr Sudhir A Kulkarni said that the company had been approached for development of anti-fungal drugs. He, however, declined to identify the drug company, but added the MBT's role would involve modifying current lead molecules using computer-aided drug design (CADD) to enhance their activity or reduce the side effects/toxicity.

"The mandate is to enhance activity of some of the lead compounds at the same time reduce toxicity effects of some of the other compounds. This is the kind of research where you reach the cause of the disease at the molecular level," Mr Kulkarni told The Financial Express. MBT has invested Rs 1 crore in its computational chemistry effort this year.

CADD helps in identifying the part of the molecule that is responsible for its activity. "CADD tools also offer various ways to screen large set of interesting molecules to find a smaller set of possible lead molecules reducing synthesis efforts. The prediction of various properties of lead compounds such as bio-availability, solubility etc is hence possible before its synthesis," a MBT release said. This saves around 15-20 per cent time and lowers cost and the time a drug takes to make it to the market.

"We help pharma companies in their R&D effort using molecular modelling tools.In the process we are also developing our own software in computational chemistry that will cater to the needs of industry. This software allows users to do molecular modelling and arrive at predictions of the reactions /properties of the molecule. We plan to license out this proprietory software, " Mr Kulkarni said. Molecular modelling tools can also be used in chiral synthesis. MBT has also been approached by another company involved in polymer production. Molecular modelling techniques are being used to understand the key steps in the catalytic polymerisation process which could provide clues for improving catalysts for specific requirement.