A novel algorithm for QSAR
Stuart D. Carter, Sonja Nikolić, Nenad Trinajstić · International Journal of Quantum Chemistry · 2009
A novel approach to quantitative structure-activity relationships (QSAR) is proposed. It is based on the molecular descriptor named the stereo-identification (SID) number. The applicability of this approach to QSAR studies is tested on aquatic toxicities of phenols against fathead minnows (Phimephales promelas). Our approach reproduced successfully the bioactivities of phenols and is superior to the Hall-Kier model based on Randić's connectivity index.