NQuiX has developed novel virtual screening methodology that enables a massive increase in the search space typically employed by such methods. This is being combined with the high-quality synthetic chemistry offered by our partner CROs to yield a vast database of drug-like compounds from which to make a selection. Molecules for biological testing can come from stock available catalogues, make-on-demand sets or enhanced exploration of accessible chemistry space, as required.
Structure-based selection is enabled via high-throughput docking with the support of cloud computing infrastructure. Sub-structural and property pre-filters for drug-likeness are optimized for speed and optionally coupled to further proprietary “accelerations” to hone the search space. Ligand-based selection is achieved using up to 5 different methods covering chemical fingerprints, pharmacophores and shape/property matching algorithms.
A range of 9 different chemical databases are maintained for searching and cover known drugs, purchaseable, bioactive, patented and make-on-demand compounds. Further databases can be added upon request.