MolSig. The Stereo Signature Molecular Descriptor.

This project is about an algorithm to compute molecular graph descriptors considering the stereochemistry of the molecular structure, based on our previously introduced signature molecular descriptor. The algorithm can generate two types of descriptors, one which is compliant with the Cahn-Ingold-Prelog priority rules, and a faster one based on our previous definition of a directed acyclic graph that is augmented to a chiral molecular graph.

The performance of the algorithm in terms of speed as a canonicalizer as well as in modeling and predicting bioactivity has been evaluated, showing an overall better performance than other molecular descriptors, particularly relevant in modeling stereoselective biochemical reactions.

Project page:

Carbonell P, Carlsson L, Faulon JL. The stereo signature molecular descriptor. J. Chem. Inf. Model., submitted.

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