Computer aided drug discovery

CSIRO scientists have developed a powerful software modelling tool, MolSAR, which has the potential to reduce drug development costs by up to $50 million per drug.

"MolSAR will mean that a lot of the work to find and develop new drugs can be done on a computer," says Dr Dave Winkler of CSIRO Molecular Science.

"MolSAR can be used to extract useful information from large quantities of data, for example from pharmacological experiments, which can then be used in the drug discovery process. It can also search through existing collections of chemicals to find new drug leads and help design new chemical collections which have a higher likelihood of containing good drug leads."

"Another benefit is that it can 'pre-test' a possible chemical, so MolSAR could find that the compound may work as a drug against the disease but have unwanted side effects. This saves the company from having to do further testing on a drug that will not be able to be used."

The discovery and development of new pharmaceuticals is a costly business and knowledge-based technologies are increasingly having a role to play, Dr Winkler says.

"If technologies like MolSAR could save one year in the drug development process, this would save industry at least $US 50 million per drug."

MolSAR could be used for a wide range of problems related to the human pharmaceutical discovery process.

Dr Winkler says that the program is equally applicable to other commercially important areas such as agrochemical and veterinary drug discovery.

Item provided courtesy of The CSIRO