Casanola-Martin, Gerardo M. published the artcileRetrained classification of tyrosinase inhibitors and “in silico” potency estimation by using atom-type linear indices: a powerful tool for speed up the discovery of leads, Recommanded Product: 3-Methylbut-2-en-1-yl benzoate, the publication is International Journal of Chemoinformatics and Chemical Engineering (2012), 2(2), 42-144, database is CAplus.
In this paper, the authors present an effort to increase the applicability domain (AD) by means of retraining models using a database of 701 great dissimilar mols. presenting anti-tyrosinase activity and 728 drugs with other uses. Atom-based linear indexes and best subset linear discriminant anal. (LDA) were used to develop individual classification models. Eighteen individual classification-based QSAR models for the tyrosinase inhibitory activity were obtained with global accuracy varying from 88.15-91.60% in the training set and values of Matthews correlation coefficients (C) varying from 0.76-0.82. The external validation set shows globally classifications above 85.99% and 0.72 for C. All individual models were validated and fulfilled by OECD principles. A brief anal. of AD for the training set of 478 compounds and the new active compounds included in the re-training was carried out. Various assembled multiclassifier systems contained eighteen models using different selection criterions were obtained, which provide possibility of select the best strategy for particular problem. The various assembled multiclassifier systems also estimated the potency of active identified compounds Eighteen validated potency models by OECD principles were used.
International Journal of Chemoinformatics and Chemical Engineering published new progress about 5205-11-8. 5205-11-8 belongs to esters-buliding-blocks, auxiliary class Alkenyl,Benzene,Ester, name is 3-Methylbut-2-en-1-yl benzoate, and the molecular formula is C12H14O2, Recommanded Product: 3-Methylbut-2-en-1-yl benzoate.
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https://en.wikipedia.org/wiki/Ester,
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