02226nas a2200253   4500008004100000022001400041245010200055210006900157260011100226300001200337490000700349520123600356653001901592653001201611653003101623653003801654653001801692653003901710100001501749700003301764700002001797700002701817856012801844       2015                        eng d  a1386-207300aPharmacophore and docking based virtual screening of validated mycobacterium tuberculosis targets0 aPharmacophore and docking based virtual screening of validated m  aEXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATESbBENTHAM SCIENCE PUBL LTDcAUG  a624-6370 v183 a<p>Target based virtual screening has surpassed ligand based virtual screening methods in the recent past mainly as it provides more clues regarding intermolecular interactions and takes into consideration the flexible receptor as well. The current methodology describes a computational strategy of predicting Mycobacterium tuberculosis (M. tuberculosis) binders for five well studied targets representing M. tuberculosis proteome encompassing most of the known mechanisms of action. The diversity of the targets was affirmed by their active site analysis and structural studies. The current approach employed pharmacophore searching, docking and clustering techniques in tandem and was validated by enrichment studies using the available Schrodinger data set consisting of 1000 decoys. The application of this methodology was demonstrated by predicting potential molecular targets for fifty newly synthesized compounds. Cross docking studies on the targets were carried out with 4512 known inhibitors utilizing a high performance computing platform to reveal underlying affinity and promiscuity patterns. Optimum binding energy range for all targets as determined by high throughput docking was found to be -3 to -13 kcal/mol.</p>10aBinding energy10adocking10aMycobacterium tuberculosis10aopen source drug discovery (OSDD)10apharmacophore10astructure based drug design (SBDD)1 aVyas, Renu1 aKarthikeyan, Muthukumarasamy1 aNainaru, Ganesh1 aMuthukrishnan, Murugan  uhttps://library.ncl.res.in/content/pharmacophore-and-docking-based-virtual-screening-validated-mycobacterium-tuberculosis-0