Ns. Zefirov et Va. Palyulin, QSAR for boiling points of "small" sulfides. Are the "high-quality structure-property-activity regressions" the real high quality QSAR models?, J CHEM INF, 41(4), 2001, pp. 1022-1027
Citations number
38
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
Our investigation was motivated by a recent paper concerning "high-quality
structure-property-activity regressions" (J. Chem. Inf. Comput. Sci. 2000,
40, 899-905) for boiling points of small sulfides using variable connectivi
ty indices. We performed QSAR study of the same data set using a logically
preselected solvation index and obtained a very good one-parameter regressi
on. The structures of the whole possible set of small sulfides (C2-C6) were
generated and the statistics were proven by real prediction using an exter
nal test set of sulfides. The variants of extended prediction with extrapol
ated data and QSAR using an expanded training set were also performed, and
all these data also revealed the preference of the solvation index. A gener
al problem of descriptive vs predictive QSAR is discussed.