Quantitative Structure-Activity Relationship (QSAR) modeling of juvenile hormone activity: Comparison of validation procedures

被引：37
|
作者：
Kraker, Jessica J.
Hawkins, Douglas M.
Basak, Subhash C.
Natarajan, Ranianathan
Mills, Denise
机构：
[1] Univ Minnesota, Nat Resources Res Inst, Ctr Water & Environm, Duluth, MN 55811 USA
[2] Univ Minnesota, Sch Stat, Minneapolis, MN 55455 USA
来源：
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS | 2007年 / 87卷 / 01期
关键词：
model validation; ridge regression; marginal soft threshold; modified Gram-Schmidt orthogonalization; elastic net;
D O I：
10.1016/j.chemolab.2006.03.001
中图分类号：
TP [自动化技术、计算机技术];
学科分类号：
0812 ;
摘要：
Four regression methods are used to fit QSAR models for a large set of juvenile hormone mimetic compounds, using a diverse set of descriptors. The proper application of cross-validation is summarized and applied to both the model selection and verification steps, with comparison to the use of a holdout sample. Implementation of the evaluation of a model's predictive ability at the correct point in the procedure is emphasized. A recent regression methodology, the elastic net, is shown to produce a reduced set of predictors while retaining predictive ability. (C) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码：33 / 42
页数：10
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