Software
(Access to all the web services is freely accessible)

MOLMAPs: Generation of MOLMAP descriptors

Molecular descriptors (molecular MOLMAPs).A representation of the set of bonds existing in a molecule can be obtained by mapping the bonds of that molecule on the SOM previously trained with a diversity of bonds. The pattern of activated neurons can be interpreted as a fingerprint of the available bonds in the molecule, and it was used as a molecular descriptor (MOLMAP). Reaction descriptors (reaction MOLMAPs) are obtained by subtracting the MOLMAP of reactants to the MOLMAP of products. The web service accepts smiles to generate MOLMAP descriptors.

PredAmes: Predication of mutagenicity (Ames test)

PredAmes show the predicitions, meaningful probabilities, and three most similar structures to explain the predictions in terms of similarities between query structures and compounds in the training set. The web service also accepts smiles.

Bio-Molmaps: Classification (based on EC number) of Metabolic Reactions

It currently accepts metabolic reactions via a Java molecular editor, and estimates EC of the metabolic reactions. The classification is obtained from Random Forest with MOLMAP descriptors of reactions. The predicted EC number, probabilities and three most similar structures were shown in the results.