title: Determining the validity of a QSAR model--a classification approach.
abstract: The determination of the validity of a QSAR model when applied to new compounds is an important concern in the field of QSAR and QSPR modeling. Various scoring techniques can be applied to specific types of models. We present a technique with which we can state whether a new compound will be well predicted by a previously built QSAR model. In this study we focus on linear regression models only, though the technique is general and could also be applied to other types of quantitative models. Our technique is based on a classification method that divides regression residuals from a previously generated model into a good class and bad class and then builds a classifier based on this division. The trained classifier is then used to determine the class of the residual for a new compound. We investigated the performance of a variety of classifiers, both linear and nonlinear. The technique was tested on two data sets from the literature and a hand built data set. The data sets selected covered both physical and biological properties and also presented the methodology with quantitative regression models of varying quality. The results indicate that this technique can determine whether a new compound will be well or poorly predicted with weighted success rates ranging from 73% to 94% for the best classifier.
authors.affiliation: Chemistry Department, 104 Chemistry Building, Penn State University, University Park, Pennsylvania 16802, USA.
authors.forename: Rajarshi
authors.initials: R
authors.lastname: Guha
authors.forename: Peter C
authors.initials: PC
authors.lastname: Jurs
mesh_terms: D000465:Algorithms; D002965:Classification; D003198:Computer Simulation; D016014:Linear Models; D008956:Models, Chemical; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D015203:Reproducibility of Results