Generative Therapeutics Design

Accelerate Molecular Discovery

It takes on average 5 years and requires the synthesis of 3,000-6,000 molecules to find one viable lead candidate and these numbers have not changed significantly for decades! We must do better and we are certain we now can with Artificial Intelligence.

The Discovery Bottleneck

BIOVIA Generative Therapeutics Design (GTD) is an Artificial Intelligence (AI) system that allows research organizations to optimize lead molecule design in advance of physical testing. The system automates the virtual creation, testing and selection of novel small molecules with a view to optimizing expensive real-world testing.

The Innovation Cycle with Generative Therapeutics Design

The innovation cycle with GTD combines virtual and real (V+R) lead optimization in which new molecules are designed virtually through "active learning.” Virtual lead candidates identified through AI / Machine Learning are advanced to the lab for synthesis and screening and results are used to improve the predictive models. Optimization continues until we meet our target product profile. Research organizations can achieve true business transformation in molecular discovery by simultaneously shortening discovery timelines and improving success rate in the clinic, resulting in potential savings of millions of research dollars per program.


  • Increase efficiency of Lead Optimization
  • Enhance communication across organization and with CROs


  • Expand diversity of molecules investigated
  • Increase success rate in early clinical stages                        


  • Reduce number of molecules synthesized by 30-50% per project
  • Reduce number of experimental assays run by 15-40% per project
  • Agile, cloud-based solution with low total cost of ownership


  • Avoid work in areas constrained by existing intellectual property
  • Use consortium-agreed best practices and experience in design and modeling
  • Agile, ISO-certified, cloud-based solution