01949nas a2200229   4500008004100000022001400041245007300055210006900128260011100197300001200308490000700320520110300327653001901430653001701449653000801466653002501474653002201499100003301521700004301554700001501597856010701612       2015                        eng d  a1386-207300aPrediction of bioactive compounds using computed NMR chemical shifts0 aPrediction of bioactive compounds using computed NMR chemical sh  aEXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATESbBENTHAM SCIENCE PUBL LTDcJAN  a562-5760 v183 a<p>NMR based chemical shifts are an important diagnostic parameter for structure elucidation as they capture rich information related to conformational, electronic and stereochemical arrangement of functional groups in a molecule which is responsible for its activity towards any biological target. The present work discusses the importance of computing NMR chemical shifts from molecular structures. The NMR chemical shift data (experimental or computed) was used to generate fingerprints in binary formats for mapping molecular fragments (as descriptors) and correlating with the bioactivity classes. For this study, chemical shift data derived binary fingerprints were computed for 149 classes and 4800 bioactive molecules. The sensitivity and selectivity of fingerprints in discriminating molecules belonging to different therapeutic categories was assessed using a LibSVM based classifier. An accuracy of 82% for proton and 94% for carbon NMR fingerprints were obtained for anti-psoriatic and anti-psychotic molecules demonstrating the effectiveness of this approach for virtual screening.</p>10aChemical shift10afingerprints10aNMR10asimilarity searching10avirtual screening1 aKarthikeyan, Muthukumarasamy1 aRajamohanan, Pattuparambil, Ramanpilla1 aVyas, Renu  uhttps://library.ncl.res.in/content/prediction-bioactive-compounds-using-computed-nmr-chemical-shifts-002540nas a2200301   4500008004100000022001400041245008400055210006900139260011100208300001200319490000700331520149700338653001701835653001801852653002301870653002301893653002401916653001301940653001401953653001401967653002201981100003302003700001502036700002302051700002402074700002602098856011402124       2015                        eng d  a1386-207300aRole of chemical reactivity and transition state modeling for virtual screening0 aRole of chemical reactivity and transition state modeling for vi  aEXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATESbBENTHAM SCIENCE PUBL LTDcJAN  a638-6570 v183 a<p>Every drug discovery research program involves synthesis of a novel and potential drug molecule utilizing atom efficient, economical and environment friendly synthetic strategies. The current work focuses on the role of the reactivity based fingerprints of compounds as filters for virtual screening using a tool ChemScore. A reactant-like (RLS) and a product-like (PLS) score can be predicted for a given compound using the binary fingerprints derived from the numerous known organic reactions which capture the molecule-molecule interactions in the form of addition, substitution, rearrangement, elimination and isomerization reactions. The reaction fingerprints were applied to large databases in biology and chemistry, namely ChEMBL, KEGG, HMDB, DSSTox, and the Drug Bank database. A large network of 1113 synthetic reactions was constructed to visualize and ascertain the reactant product mappings in the chemical reaction space. The cumulative reaction fingerprints were computed for 4000 molecules belonging to 29 therapeutic classes of compounds, and these were found capable of discriminating between the cognition disorder related and anti-allergy compounds with reasonable accuracy of 75% and AUC 0.8. In this study, the transition state based fingerprints were also developed and used effectively for virtual screening in drug related databases. The methodology presented here provides an efficient handle for the rapid scoring of molecular libraries for virtual screening.</p>10afingerprints10aintermediates10ametabolic pathways10aproduct-like score10areactant-like score10areaction10ascreening10asynthesis10avirtual screening1 aKarthikeyan, Muthukumarasamy1 aVyas, Renu1 aTambe, Sanjeev, S.1 aRadhamohan, Deepthi1 aKulkarni, Bhaskar, D.  uhttps://library.ncl.res.in/content/role-chemical-reactivity-and-transition-state-modeling-virtual-screening-0