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ToxDelta
January 31, 2017
KODE chemo informatics logo
VEGA based tools
January 31, 2017
Allows you to develop a model to predict continuous values for properties such as carcinogenicity and fish toxicity

CORAL breaks the chemical structures of the compounds in the training set into small components (SMILES attributes), based on the SMILES structure in the canonical form.

The set of compounds are split into a subtraining set, a calibration set and a test set, in order to avoid overtraining. The inclusion of parameters such as the number of epochs, and rare SMILES attributes, enables the optimisation of the model.

 

The CORAL tool and more details about CORALSEA are freely available from CORAL official webpage