Theoretical science has always seems to be a good idea in minimizing the time required in conventional research. Theoretical science is usually used in computational biology, drug discovery, Insilco drug-drug interactions. Theoretical science provides opportunity to researchers, and scientists to explore the advanced and latest innovations being done across the globe. Theoretical science focuses on insilco drug protein interactions, arrangement of amino acids sequences. Identifications of epitope, gene expressions, and also biomarker discovery could also be discovered through theoretical science. New techniques have been invented in theoretical science which would be promising further discoveries. News in theoretical science could help in development of drug candidate that depend to a great degree on detailed structural analysis.