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Ponte Academic Journal
Dec 2017, Volume 73, Issue 12

A CONSENSUS SCORING APPROACH TO IDENTIFY VIRTUAL LIGAND HITS AGAINST PHOSPHOTRANSACETYLASE OF STAPHYLOCOCCUS AUREUS

Author(s): P. BHARATH SIVA VARMA ,Adimulam Yesu Babu, K. Subrahmanyam

J. Ponte - Dec 2017 - Volume 73 - Issue 12
doi: 10.21506/j.ponte.2017.12.5



Abstract:
In silicocomputational analysis provides an alternative towards time consuming procedure in identifying probable hits against protein/enzyme target. The interactions between protein and ligand can be assessed by scoring functions based on the binding modes of ligand obtained from search algorithms. Several scoring functions have been proposed and every method has their own strengths andweaknesses, hence a multiple scoring analysis referred as consensus scoring increases the overall signalnoiseratio. Therefore, top ten ligands obtained by virtual screening of PubChem compounds against Phosphotransacetylase, a putative drug target for Staphylococcus aureus were subjected to re-scoring using mcule, AutoDock and X-score functions. Arank-sum technique was employed which ranksobtained scores followed by applying Dempster Shafer Theory and Zhang rule to identify true hits, which suggested PubChem ID 10096390, an oxazolyl derivative, as best compound with better affinity of binding with Phosphotransacetylase.
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