In silico approaches to drug discovery –A review

The study of the origin and mechanisms of disease in human and other vertebrates has been the main reason leading to the discovery and development of new drugs. Drug candidates sometimes fail at late stages of clinical trials resulting in wasteful expenditure for pharmaceutical companies. Other major public health concerns are side-effects of drugs or adverse drug reactions which cause the withdrawal of the drug even after they have reached the market. Drug guidelines for potential risks like carcinogenicity, genotoxicity and reproductive toxicity are useful in assessing the risk profile of any drug in the development stage. Safety guidelines issued by the Committee for Medicinal Products for Human Use (CHMP) have also stressed on reduction of animals for drug testing. It emphasizes the use of in silico approaches as part of a tiered non-clinical testing. Some of the in silico methods for determining the toxicity of drugs in drug discovery are briefly reviewed.