CORAL software/databases: QSPR/QSAR Analysis For Substances Represented By Simplified Molecular Input-Line Entry System By The Monte Carlo Method.
The CORAL software has rare enough quality: this free software is generating special optimal descriptors and building up models, i.e. the involving of other programs is not necessary.
The CORAL software is results of research work carried out under the project CHEMPREDICT project 39036 (2007-2009).
The web-site contains QSPR/QSAR models.
One can use these models for prediction of endpoint values for external substances (these should be similar to substances involved in the models) as well as these can be used as templates to build up new models using other data in the same format.
The above models are represented (i) in introduction; and (ii) in downloadable CORALSEA.zip.
The list of the models (available in downloadable zip-file) is the following:
(1) enthalpy of formation from elements for organometallic compounds;
(2) toxicity towards bee;
(3) mutagenicity (TA98);
(4) toxicity in rats (LD50);
(5) toxicity towards Daphnia magna;
(6) models for Mutagenicity TA98 and TA100 caclulated with so-called "semi-optimal" descriptors";
(7) enthalpy of formation from element for inorganic compounds (special version of the program);
(8) anti-sarcoma activity;
(9) rate constants of hydroxyl radical reaction;
(10) toxicity in rats (organic compounds without aromatic fragments);
(11) anti-malaria agents;
(12) membrane damage by means of titanium nanoparticles under various conditions which are represented by so-called quasi-SMILES.
The CORAL software has been involved to solve tasks related to projects of DEMETRA (2003-2006), CAESAR(2006-2009), ANTARES (2009-2011), NanoBRIDGES (2011-2013), CALEIDOS (2013-2015), NanoPUZZLES (2013-2015), PreNanoTox (2013-2015) and others.