02219nas a2200253   4500008004100000022001400041245006500055210006500120260011100185300001200296490000700308520137700315653001401692653001101706653001201717653001401729653001401743653002101757653002201778100003301800700001901833700001501852856009801867       2015                        eng d  a1386-207300aProtein ligand complex guided approach for virtual screening0 aProtein ligand complex guided approach for virtual screening  aEXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATESbBENTHAM SCIENCE PUBL LTDcJAN  a577-5900 v183 a<p>The target ligand association data is a rich source of information which is not exploited enough for drug design efforts in virtual screening. A java based open-source toolkit for Protein Ligand Network Extraction (J-ProLiNE) focused on protein-ligand complex analysis with several features integrated in a distributed computing network has been developed. Sequence alignment and similarity search components have been automated to yield local, global alignment scores along with similarity and distance scores. 10000 proteins with co-crystallized ligands from pdb and MOAD databases were extracted and analyzed for revealing relationships between targets, ligands and scaffolds. Through this analysis, we could generate a protein ligand network to identify the promiscuous and selective scaffolds for multiple classes of proteins targets. Using J-ProLiNE we created a 507 x 507 matrix of protein targets and native ligands belonging to six enzyme classes and analyzed the results to elucidate the protein-protein, protein-ligand and ligand-ligand interactions. In yet another application of the J-ProLiNE software, we were able to process kinase related information stored in US patents to construct disease-gene-ligand-scaffold networks. It is hoped that the studies presented here will enable target ligand knowledge based virtual screening for inhibitor design.</p>10aComplexes10aligand10aprotein10ascaffolds10asequences10asimilarity score10avirtual screening1 aKarthikeyan, Muthukumarasamy1 aPandit, Deepak1 aVyas, Renu  uhttps://library.ncl.res.in/content/protein-ligand-complex-guided-approach-virtual-screening-0