engleski

A novel algorithm for QSAR

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.

quantitative structure-activity relationships (QSAR) ; stereo-identification (SID) number ; QSAR ; aquatic toxicities of phenols

Supplement: Proceedings of the International Symposium on Quantum Biology and Quantum Pharmacology This record is from: Web of Science Core Collection - Conference Proceedings Citation Index- Science