Firstly, the molecule is put in a sphere which is deflated to build a spherical harmonic based molecular shape.
Secondly, molecular properties (pharmacophoric features) are added on top of the molecular surface.
Finally, the harmonic spheric format is used in a screening context to retrieve similar ligands in a database.
The proprietary database is made of 9,500 diverse safe molecules having successfully passed phase I clinical stage, on the market and generics.
Each drug is annotated as follows :
- associated biomolecular target(s)
- mechanism of action
- therapeutic area
- development stage
- toxicity (including chemical exposure as available)
- more depending on available external or proprietary information
By screening a molecule of interest, we deliver a polypharmacology based profile. We predict the ensemble of associated biomolecular targets ranked according to similarity of their cognate ligand(s) with the query molecule.
For each target of the polypharmacology profile, we also deliver the structure of the similar ligands.
EXAMPLE OF USE CASE
In collaboration with Institut Curie, we have repurposed HPH112, a known safe antibiotic, for a novel application as anticancer drug candidate acting as a “booster” of immuno- and targeted therapies. Our IP position has been strengthened with patents already granted. HPH112 is available for licensing out for a de-risked clinical development in oncology.