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.
Siraki
Arno G
AG
University of Toronto, Leslie Dan Faculty of Pharmacy, Department of Pharmaceutical Sciences, Toronto, Ontario M5S 2S2, Canada.
Chevaldina
Tatiana
T
Moridani
Majid Y
MY
O'Brien
Peter J
PJ
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