Cronin Mark T D
School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool L3 3AF, UK.
Altern Lab Anim. 2002 Dec;30 Suppl 2:81-4. doi: 10.1177/026119290203002S12.
The current status of quantitative structure-activity relationships (QSARs) in predicting toxicity is assessed. Widespread use of these methods to predict toxicity from chemical structure is possible, both by industry to develop new compounds, and also by regulatory agencies. The current use of QSARs is restricted by the lack of suitable toxicity data available for modelling, the suitability of simplistic modelling approaches for the prediction of certain endpoints, and the poor definition and utilisation of the applicability domain of models. Suggestions to resolve these issues are made.
评估了定量构效关系（QSARs）在预测毒性方面的现状。这些方法通过化学结构预测毒性的广泛应用是可行的，无论是在工业界开发新化合物时，还是在监管机构中。目前QSARs的应用受到缺乏适用于建模的毒性数据、简单建模方法对某些终点预测的适用性，以及模型适用域定义和利用不足的限制。文中提出了解决这些问题的建议。
