swMATH ID: 10927
Software Authors: Toropova AP, Toropov AA, Lombardo A, Roncaglioni A, Benfenati E, Gini G.
Description: CORAL: QSAR models for acute toxicity in fathead minnow (Pimephales promelas). CORrelation And Logic (CORAL) is a software that generates quantitative structure activity relationships (QSAR) for different endpoints. This study is dedicated to the QSAR analysis of acute toxicity in Fathead minnow (Pimephales promelas). Statistical quality for the external test set is a complex function of the split (into training and test subsets), the number of epochs of the Monte Carlo optimization, and the threshold that is a criterion for dividing the correlation weights into two classes rare (blocked) and not rare (active). Computational experiments with three random splits (data on 568 compounds) indicated that this approach can satisfactorily predict the desired endpoint (the negative decimal logarithm of the 50
Homepage: http://www.ncbi.nlm.nih.gov/pubmed/22371019
Related Software: MIPLIB2003; FEASPUMP; MIQPlib; MIPLIB; SCIP; ACD/ChemSketch
Cited in: 3 Publications

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