Purines are chief components for building of DNA and RNA and provides high energy for cell proliferation and survival, so antimetabolites are prescribed for blocking the synthesis of DNA and cell growth in various cancerous condition. CADD is referred an in silico screening technique which hasten the process of drug discovery through molecular docking, ADMET Prediction, and pharmacophore hypothesis or mapping. Molecular docking technique predominantly used to study the molecular interactions among the designed ligands and surface of target receptors. ADMET prediction data is considered as vital part of developing and discovery of new drugs. Pharmacophore mapping is used to characterize the pharmacophoric features like HBA, HBD, partial charge, acidic and basic groups etc. of dataset of compounds in which molecules are divided into test and training set.