The utility of structure-activity relationship (SAR) models for prediction and covariate selection in developmental toxicity: Comparative analysis of logistic regression and decision tree models
The utility of structure-activity relationship (SAR) models for prediction and covariate selection in developmental toxicity: Comparative analysis of logistic regression and decision tree models
复制标题
DOI：
10.1080/1062936032000169633
复制
发表时间：
2004-02-01
影响因子：
3
通讯作者：
Macina, OT
中科院分区：
文献类型：
--
作者：
Arena, VC;Sussman, NB;Macina, OT
构效关系（SAR）模型可用于预测潜在发育毒物的生物活性，其不良影响包括发育中生物体的死亡、结构异常、生长改变和功能缺陷。空间，电子和亲脂性的物理化学描述符被用来推导SAR模型的两种建模方法，逻辑回归和分类和回归树（CART），使用一个新的开发数据库的293种化学品（FDA/TERIS）。这两个单一的模型和模型的集合（称为装袋）推导出预测毒性。通过对数据集进行重复随机划分，对预测指标的经验分布进行评估。结果表明，决策树和逻辑回归推导的发育SAR模型表现出适度的预测精度。与基于CART的模型的单一模型相比，装袋倾向于提高预测准确性并降低预测措施的变异性，但对于基于物流的模型并不一致。单Logistic模型的预测精度高于单CART模型，但袋装CART模型的预测精度更高。SAR中描述符的选择是理解发育机制的高度依赖于建模方法。虽然两种建模方法的预测精度相似，但模型描述符存在不一致性。
Structure-activity relationship (SAR) models can be used to predict the biological activity of potential developmental toxicants whose adverse effects include death, structural abnormalities, altered growth and functional deficiencies in the developing organism. Physico-chemical descriptors of spatial, electronic and lipophilic properties were used to derive SAR models by two modeling approaches, logistic regression and Classification and Regression Tree (CART), using a new developmental database of 293 chemicals (FDA/TERIS). Both single models and ensembles of models (termed bagging) were derived to predict toxicity. Assessment of the empirical distributions of the prediction measures was performed by repeated random partitioning of the data set. Results showed that both the decision tree and logistic regression derived developmental SAR models exhibited modest prediction accuracy. Bagging tended to enhance the prediction accuracy and reduced the variability of prediction measures compared to the single model for CART-based models but not consistently for logistic-based models. Prediction accuracy of single logistic-based models was higher than single CART-based models but bagged CART-based models were more predictive. Descriptor selection in SAR for the understanding of the developmental mechanism was highly dependent on the modeling approach. Although prediction accuracy was similar in the two modeling approaches, there was inconsistency in the model descriptors.