期刊
ARCHIVES OF TOXICOLOGY
卷 84, 期 4, 页码 333-336出版社
SPRINGER HEIDELBERG
DOI: 10.1007/s00204-010-0528-6
关键词
Computational toxicity; In silico methods; Toxicity prediction; Structure activity landscapes; Validation
类别
The difficulties of developing predictive computational models of toxicity are discussed in relation to their internal and external validation, the selection of relevant physicochemical data and the need to characterise the structure-activity relationship landscapes obtained with training sets of chemicals by using recently published methods. It is concluded that the developers of in silico systems for toxicity prediction should apply such methods to ensure adequate and continuous sampling of chemical space, especially when external validation cannot be undertaken due to lack of sufficient test chemicals not used in the training set. This, combined with discriminate selection of molecular descriptors, and the use of reliable toxicity data, should improve model predictivity.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据