Abstract :The traditional approach to drug discovery involves de-novo identification and the validation of new molecular entities (NME) responsible for treating a disorder in humans or animals. However this process is time-consuming and costly. Despite of huge investment in this traditional drug discovery and development process the number of new drugs introduced into the clinical trial and drug approval phase has not increased significantly. According to some estimates it costs about 2.5 billion dollar [1] and around 10-15 years of time to discover, develop and validate a new drug which can be launched in the market. Intervention of computers at some plausible steps is imperative to bring down the cost and time required in the drug discovery process.