Computational Approach in Complex Structure Prediction for Drug Design Activity

This paper is based on multidisciplinary approach in the fields of computer science (or information technology), bioinformatics and cheminformatics and its effect on modern drug related activities. The computational methods is used to study the formation of inter molecular structures in drug discovery activity has been subject of research during last decades. The drug activity is obtained through molecule binding. The drug activity is obtained through the molecular binding of one molecule (i.e. the ligand) to the pocket of another, usually larger; molecule (i.e. the receptor) Mostly protein is used as a receptor or larger molecule. Cheminformatics is the application of informatics methods to solve problem related to chemicals. The term "cheminformatics" was introduced only few years ago. Each compound is trying to become a stable form. In the area of molecular modeling, molecular docking is the method to predict preferred orientation of one molecule to second molecule when bound to each other to form a stable complex.