iLib diverse is a flexible tool for creating libraries of drug-like organic molecules suitable for rational lead structure discovery in a fast and efficient way.
As well as creating molecules, which exhibit the required features for the target medicine, the technology allows the user to check the computer-generated molecule for its ability to cross the blood-brain barrier and its administration orally.
The software is the latest in a spate of products that claim to speed up the process of drug R&D. With the pharmaceutical industry under immense pressure to develop new drugs, the escalating R&D costs and existing drug patents facing expiration, companies have looked to other methods to solve this potentially explosive crisis.
Bioinformatics is being viewed as the solution to these problems. According to a report from market researchers IDC, R&D expenditures to create new drugs rose from $700 million (€568.8 million) in 1995 to $800 million in 2001, and is expected to inflate to a mammoth $1.6 billion by 2005. On top of spiralling costs, it takes approximately 15 years to develop a new drug with the added risk of one in five drugs failing to pass human clinical trials.
The software, iLib diverse, uses algorithms to extend known chemical building blocks and subsequently combine them, developing new drugs with improved properties. Researchers in the pharmaceutical industry can enhance the effects of drug candidates by using the software platform to develop new medicines for application areas
Depending on filter settings, up to 15,000 compounds can be generated per minute on a standard PC. As well as the option to fully customise fragment and filter settings, exporting libraries in SMILES or SDF file format, generated molecules can be used in most existing drug discovery software packages.
Primarily aimed at large Pharma companies, iLib diverse is also suitable for small and medium pharmaceutical companies, biotech start-ups and research institutions.
According to IDC, Bioinformatics has the potential to reduce the annual cost of developing a new drug by 33 per cent, and the time taken for drug discovery by 30 per cent.
The large drug companies accounted for $3.6 billion of the $12 billion spent by the global life science industry on IT. In addition, IT spending by large pharmaceutical companies is estimated to grow 24 per cent annually.