CHEMINFORMATICS TOOLS IN DRUG DISCOVERY AND DOCKING STUDY USING PARALLEL COMPUTING

Abstract

This is an attempt to highlight the tools being used by cheminformaticians, drug discovery methodology and challenges in structure based drug design using Insilico techniques with high performance computing. In the current pharmaceutical & biotechnology industry research scientist are extensively using software to reduce the time period of their research activities. Insilico techniques are useful for the screening and selection of lead compound for a target receptor. Parallel computing methods are available which support to dock¹ large ligand data set in protein active site. Docking study is performed against a kinase protein PDB ID 2C69.pdb⁷ with randomely selected data set of 249,072 ligands¹³. It was observed that some of the ligands show better docking scores than the reference ligand which is already available in the active site of protein.