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Drug Discovery and its principles are of critical importance in human health care and the need for new drugs is also increasing. Computational approaches for discovery and optimization of drug leads have grown in their effectiveness with regard to biological events and molecular interactions that define a target for therapeutic intervention. The most direct computer aided drug design application area in correlation model construction is Quantitative structure activity relationship (QSAR) analysis. Central to the construction of QSARs is the maximum extraction of information from data sets which are highly oversubscribed, that is, for which the number of independent variables is much greater than the number of dependent variables as used in the applications of Comparative molecular field analysis (CoMFA). Drug discovery is the broad area of study of new drugs discovered based on the various strategies of designing the drugs especially with computer applications, their receptor interactions through docking strategy, QSAR studies, Concept on Rational drug design, Pharmacophore based mapping, Target identification and validation, Lead identification and optimization.