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-0