Quantitative structure-toxicity relationships by accelerated cytotoxicity mechanism screening.
This article focuses on the application of quantitative structure-activity relationships (QSARs) and quantitative structure-toxicity relationships (QSTRs) to metabolic pathways that can induce cytotoxicity. The different methods for carrying out QSAR studies are reviewed, with their advantages and disadvantages being outlined. Furthermore, we propose a novel approach for linking metabolism to toxicity and for using QSTRs to evaluate these effects. This approach could provide a more complete evaluation of new chemical entities for drug discovery or xenobiotic cytotoxicity mechanism screening.
University of Toronto, Leslie Dan Faculty of Pharmacy, Department of Pharmaceutical Sciences, Toronto, Ontario M5S 2S2, Canada.
Arno G
AG
Siraki
Tatiana
T
Chevaldina
Majid Y
MY
Moridani
Peter J
PJ
O'Brien
D015195:Drug Design; D064420:Drug-Related Side Effects and Adverse Reactions; D016014:Linear Models; D016571:Neural Networks, Computer; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D013816:Thermodynamics
D004364:Pharmaceutical Preparations