Pushing the boundaries of 3D-QSAR

摘要: Based primarily on further studies of a collection eleven publications reporting fifteen successful 3D-QSAR relations, several phenomena are preliminarily described. The RMS error 133 ligand binding energy predictions based these 3D-QSARs is 0.75 kcal/mole, which compares favorably to the prediction accuracies approaches that include receptor. A similar result obtained when topomer alignments substituted for those published, with seemingly profound implications future 3D-QSAR. “alignment-averaged” molecular properties, log P and molar refractivity, have very little correlative power data sets, either alone or in combination field descriptors. q 2 metric number PLS components necessarily tends discard any unique unconfirmed SAR information. Large drops 2 thus be expected whenever such information first encountered. Predictive r values from an exploratory new “series trajectory” analysis though highly variable do not differ much their values, phenomenon seems encourage even there so few structures underlying almost all unique.