作者
Alexey V Zakharov, Megan L Peach, Markus Sitzmann, Marc C Nicklaus
发表日期
2014/3/24
期刊
Journal of Chemical Information and Modeling
卷号
54
期号
3
页码范围
713-719
出版商
American Chemical Society
简介
We describe a novel approach to RBF approximation, which combines two new elements: (1) linear radial basis functions and (2) weighting the model by each descriptor’s contribution. Linear radial basis functions allow one to achieve more accurate predictions for diverse data sets. Taking into account the contribution of each descriptor produces more accurate similarity values used for model development. The method was validated on 14 public data sets comprising nine physicochemical properties and five toxicity endpoints. We also compared the new method with five different QSAR methods implemented in the EPA T.E.S.T. program. Our approach, implemented in the program GUSAR, showed a reasonable accuracy of prediction and high coverage for all external test sets, providing more accurate prediction results than the comparison methods and even the consensus of these methods. Using our new …
引用总数
201420152016201720182019202020212022202312696910104
学术搜索中的文章
AV Zakharov, ML Peach, M Sitzmann, MC Nicklaus - Journal of Chemical Information and Modeling, 2014