Author : Ayan Chatterjee, Uttam Kumar Roy and Dinesh Halder

Computational Drug Design is important as it reduces conventional research deadline and cost. Proper Drug Design is a challenge till date for complex diseases in reduced time and cost. Few days back we were completely dependent on wet chemistry lab but now with the help of Bio-Informatics, a perfect blending of computer science & biological
science with chemistry, we are able to do complex drug design analysis in dry lab. Different structure prediction tools are discovered with Bio-Informatics to determine 3D structure of protein that helps in classification, prediction of functions for uncharacterized proteins, interaction with other macromolecules, interactions with small ligands like metal ions, nucleotides, substrates, cofactors and inhibitors, enzyme mechanism, structure based drug development, understanding of different bonding, predicting active site for targeted therapy like cancer, experimental evidence for transmembrane domains. In this paper, a new algorithm has been proposed that determines the active site of a protein and its implementation has been shown in Java Programming. Once the geometry of the active site is obtained, its corresponding drug structure is predicted.

Keywords: Polar, Hydrophobic, Hydrophilic, Residue, Gene, Java3D, JFreeChart, Java, Functional Group, Protein, Bonding, Active Site, Ligand etc.

Article published in International Journal of Current Engineering and Technology, Vol.7, No.3 (June-2017)