CORAL 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 all top 5 Cited by 10 Authors 1 Benfenati, Emilio 1 Boland, Natashia L. 1 Eberhard, Andrew C. 1 Engineer, Faramroze G. 1 Leszczynska, Danuta 1 Leszczynski, Jerzy 1 Naoum-Sawaya, Joe 1 Toropov, Andrey A. 1 Toropova, Alla P. 1 Tsoukalas, Angelos Cited in 3 Serials 1 Computers & Operations Research 1 SIAM Journal on Optimization 1 Journal of Mathematical Chemistry Cited in 2 Fields 2 Operations research, mathematical programming (90-XX) 1 Biology and other natural sciences (92-XX) Citations by Year