Visualization capabilities:

  • for easy structural interpretation

Mathematical features:

    • definition of rigorous, specific, and relevant molecular metric

    • proper use of various mathematical and statistical techniques

    • numerical stability and computability

Chemical features:

    • reversible relationships with chemical structures

    • description of specific interactions

    • alignment free

    • conformation insensitive

Quantum Similarity Drug Discovery

The conventional drug discovery process employs slow, incremental search for chemicals with structures similar to known active molecules. Its inherent inability to find compounds simultaneously possessing all required drug-like properties is the major reason for failures in pre-clinical and later phases.

Our Quantum Similarity approach employs a rigorous molecular representation with no explicit reference to chemical structure, bringing the advantages of straightforward discovery and simultaneous ADME/Tox optimization. It enables the generation of novel pre-clinical drug candidates with no need for high-throughput screening and minimal experimental support.

Quantum Representation of a molecule