Naslov
2-Difluoromethylthio-4, 6-bis(monoalkylamino)-1, 3, 5- triazines as inhibitors of Hill reaction: A QSAR study with orthogonalized descriptors

Autori
Šoškić, Milan ; Plavšić, Dejan ; Trinajstić, Nenad

Izvornik
Journal of chemical information and computer sciences (0095-2338) 36 (1996), 1; 146-150

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
triazines ; herbicidal activity ; connectivity indices ; dominant component method ; principal component analysis ; QSAR modeling

Sažetak
The QSAR models for herbicidal activity of 2- difluoromethylthio-4, 6-bis(monoalkylamino)-1, 3, 5- triazines have been developed, using orthogonalized molecular connectivity indices. The orthogonalization of the descriptor variables were performed by a recently proposed dominant component method and well established principal component analysis. The three parameter model based on dominant component descriptors and four parameter principal component regression model are similar in their statistical properties. However, direct correspondance between dominant component descriptors and original variables makes the former model easier to interpret. The obtained models are simpler than the earlier proposed six parameter model, based on n-octanol/water partition coefficients and Taft^, steric substituent constants, but are as accurate as this model.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA