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

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.

journal_name

Bioorg Med Chem

journal_title

Bioorganic & medicinal chemistry

authors

Afantitis A,Melagraki G,Sarimveis H,Koutentis PA,Markopoulos J,Igglessi-Markopoulou O

doi

10.1016/j.bmc.2006.05.061

subject

Has Abstract

pub_date

2006-10-01 00:00:00

pages

6686-94

issue

19

eissn

0968-0896

issn

1464-3391

pii

S0968-0896(06)00435-4

journal_volume

14

pub_type

杂志文章

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