This article is part of the supplement: 5th German Conference on Cheminformatics: 23. CIC-Workshop
Oral presentation
A unified approach to the applicability domain problem of QSAR models
Journal of Cheminformatics 2010, 2(Suppl 1):O6 doi:10.1186/1758-2946-2-S1-O6
Published: 4 May 2010First paragraph (this article has no abstract)
The present work proposes a unified conceptual framework to describe and quantify the important issue of the Applicability Domains (AD) of Quantitative Structure-Activity Relationships (QSARs). AD models are conceived as meta-models designed to associate an untrustworthiness score to any molecule M subject to property prediction by a QSAR model. Untrustworthiness scores or "AD metrics" are an expression of the relationship between M (represented by its descriptors in chemical space) and the space zones populated by the training molecules at the basis of model μ. Scores integrating some of the classical AD criteria (similarity-based, box-based) were considered in addition to newly invented terms, such as the dissimilarity to outlier-free training sets and the correlation breakdown count.