International Journal of Pharma and Bio Sciences
ijpbs.net
editorijpbs@rediffmail.com (or) editorofijpbs@yahoo.com (or) prasmol@rediffmail.com
10.22376/ijpbs.2019.10.1.p1-12
Volume 5 Issue 4
2014 (October - December)
CHEMINFORMATICS TOOLS IN DRUG DISCOVERY AND DOCKING STUDY USING PARALLEL COMPUTING
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 dock lessThan sup greaterThan 1 lessThan /sup greaterThan large ligand data set in protein active site. Docking study is performed against a kinase protein PDB ID 2C69.pdb lessThan sup greaterThan 7 lessThan /sup greaterThan with randomely selected data set of 249,072 ligands lessThan sup greaterThan 13 lessThan /sup greaterThan . 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.
SREENIVASA REDDY P E , T. SREENIVASULU REDDY AND RAHUL SAGAJKAR
Bioinformatics, cheminformatics, drug discovery, in-silico methods, rational drug design, docking and parallel computing.
472-487