Quantum Similarity Drug Discovery
 


Quantum Representation of a molecule

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.
 
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