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Bioorg Med Chem. 2006 Oct 1;14(19):6686-94. Epub 2006 Jun 16.

A novel QSAR model for predicting induction of apoptosis by 4-aryl-4H-chromenes.

Author information

1
School of Chemical Engineering, National Technical University of Athens, Athens, Greece.

Abstract

A linear quantitative structure-activity relationship (QSAR) model is presented for modeling and predicting induction of apoptosis by 4-aryl-4H-chromenes. The model was produced by using the multiple linear regression (MLR) technique on a database that consists of 43 recently discovered 4-aryl-4H-chromenes. Among the 61 different physicochemical, topological, and structural descriptors that were considered as inputs to the model, seven variables were selected using the elimination selection-stepwise regression method (ES-SWR). The physical meaning of each descriptor is discussed. The accuracy of the proposed MLR model is illustrated using the following evaluation techniques: cross-validation, validation through an external test set, and Y-randomization. Furthermore, the domain of applicability which indicates the area of reliable predictions is defined.

PMID:
16782350
DOI:
10.1016/j.bmc.2006.05.061
[Indexed for MEDLINE]

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