The basic data needed for intensive research and applications benefit from Artificial Intelligence due to the possibility to process and analyze massive amounts of structured and unstructured in another name big data. In current trends innovation is one of the main driving forces of economic and social development. Modern advanced activity is characterized by a qualitative improvement of products sold on the market, the development in the methodologies and technologies used in practice to obtain competitive advantages, meet social needs, and generate profit. R&D has a huge impact on businesses. The Artificial Intelligence is an effective tool for data mining process based on the huge pharmacological data and machine learning process and advancement of computing and technology has occupied all the scopes of science. The computer simulated huge number of chemical space provides complete details of chemical entity by illustrating the distributions of molecules and their properties. The combination of these mathematical models with Artificial Intelligence could establish to be of massive help in the quick production of pharmaceutical products. It can assist in selecting only a specific diseased population for enlisting in Phase II and III of clinical trials. Hence the use of Artificial Intelligence in diverse sectors of the pharmaceutical industry, including drug discovery and development, drug repurposing, improving pharmaceutical productivity, and clinical trials which reduces the human workload as well as attaining targets in a short period of time.