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


: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.


Eur J Med Chem


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




Has Abstract


2014-04-09 00:00:00












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    pub_type: 杂志文章


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    pub_type: 杂志文章


    authors: Ganihigama DU,Sureram S,Sangher S,Hongmanee P,Aree T,Mahidol C,Ruchirawat S,Kittakoop P

    更新日期:2015-01-07 00:00:00

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    abstract::The complexes of type [CrLCl](2).3.5H(2)O and [ML(H(2)O)](2).nH(2)O in which M = Co(II); n = 1, Ni(II); n = 4, Cu(II); n = 0.5 and Zn(II); n = 2 ions and L is 1,3-dimethyl-2,4-dioxo-2',4'-bis(2iminothiophene)cyclodiphosph(V)azane, were prepared and their structures characterized by elemental analysis, IR, (1)H NMR, (3...

    journal_title:European journal of medicinal chemistry

    pub_type: 杂志文章


    authors: Alaghaz AN,Ammar RA

    更新日期:2010-04-01 00:00:00

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    journal_title:European journal of medicinal chemistry

    pub_type: 杂志文章


    authors: Thaler F,Moretti L,Amici R,Abate A,Colombo A,Carenzi G,Fulco MC,Boggio R,Dondio G,Gagliardi S,Minucci S,Sartori L,Varasi M,Mercurio C

    更新日期:2016-01-27 00:00:00

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    journal_title:European journal of medicinal chemistry

    pub_type: 杂志文章


    authors: Sutar YB,Mali JK,Telvekar VN,Rajmani RS,Singh A

    更新日期:2019-12-01 00:00:00

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    abstract::Leukotrienes (LTs) and prostaglandin (PG)E2 are enzymatically produced from arachidonic acid and represent highly bioactive lipid mediators with pro-inflammatory functions. Here, we report on novel multi-target inhibitors that potently and dually interfere with 5-lipoxygenase-activating protein (FLAP) and microsomal p...

    journal_title:European journal of medicinal chemistry

    pub_type: 杂志文章


    authors: Gür ZT,Çalışkan B,Garscha U,Olgaç A,Schubert US,Gerstmeier J,Werz O,Banoglu E

    更新日期:2018-04-25 00:00:00

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    abstract::Several Mannich ketones of 2-arylmethylenecycloalkanones were synthesised using the classical acid-catalysed Mannich reaction. Antibacterial activity of these new water-soluble compounds was reported against Pseudomonas aeruginosa, Escherichia coli, Staphylococcus aureus, Staphylococcus saprophyticus, Micrococcus lute...

    journal_title:European journal of medicinal chemistry

    pub_type: 杂志文章


    authors: Lóránd T,Kocsis B,Sohár P,Nagy G,Kispál G,Krane HG,Schmitt H,Weckert E

    更新日期:2001-09-01 00:00:00