Hy3D: Hydrophobic descriptors for drug discovery

We have developed a computational framework to provide a partitioned 3D distribution of the molecular hydrophobicity into atomic contributions

To enrich the chemical diversity in drug discovery

Since the maximal binding affinity of a drug-like candidate is primarily given by the hydrophobicity. These descriptors, named HyPhar, reflect the chemical features of the bioactive species, including the electronic effect associated from the specific protonation, tautomerization and conformation of the compound. We are developing tools to exploit the HyPhar descriptors in both ligand-based and target-based screening and to assist structure-guided drug design

Virtual screening, 3D molecular similarity, pharmacophore, ligand docking

The novelty comes from the fact that the HyPhar descriptors reflect the specific features of the chemical scaffold in the bioactive species. Accordingly, they provide an accurate template to disclose guidelines for structure-based drug design. On the other hand, they offer a novel perspective for exploring chemical libraries, covering a distinct space that enriches the chemical diversity of compounds in screening campaigns

Patent

Companies devoted to the discovery of novel active compounds