Predictive QSAR modeling of aldose reductase inhibitors using Monte Carlo feature selection.

Abstract:

:This study explores the chemical space and quantitative structure-activity relationship (QSAR) of a set of 60 sulfonylpyridazinones with aldose reductase inhibitory activity. The physicochemical properties of the investigated compounds were described by a total of 3230 descriptors comprising of 6 quantum chemical descriptors and 3224 molecular descriptors. A subset of 5 descriptors was selected from the aforementioned pool by means of Monte Carlo (MC) feature selection coupled to multiple linear regression (MLR). Predictive QSAR models were then constructed by MLR, support vector machine and artificial neural network, which afforded good predictive performance as deduced from internal and external validation. The investigated models are capable of accounting for the origins of aldose reductase inhibitory activity and could be utilized in predicting this property in screening for novel and robust compounds.

journal_name

Eur J Med Chem

authors

Nantasenamat C,Monnor T,Worachartcheewan A,Mandi P,Isarankura-Na-Ayudhya C,Prachayasittikul V

doi

10.1016/j.ejmech.2014.02.043

subject

Has Abstract

pub_date

2014-04-09 00:00:00

pages

352-9

eissn

0223-5234

issn

1768-3254

pii

S0223-5234(14)00163-9

journal_volume

76

pub_type

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