3D MOLECULAR MODELING & DESIGN

Computational drug design and modeling can accelerate drug discovery and preclinical research and development.

 

Helix’s computational expertise works with validated (druggable) and novel/non-traditional (undruggable) biological targets.

With 3D molecular modeling, models are created and examined through individualized computer simulations of selected commercial and/or carefully enumerated virtual compound libraries. This leads to the identification of promising new drug candidates for purchasing/synthesis and screening in biological assays. Helix can elucidate the mode of action of these active compounds against their biological target and design proprietary scaffolds from this information.

INCLUDES THE FOLLOWING:

  • Kinases

  • GPCRs

  • DNA – RNA

  • Nuclear receptors

  • Docking

  • Virtual libraries

  • Fragment-based

  • New active sites

  • Peptidases

  • Phosphatases

  • Small molecules

  • Den-novo projects

 

Previous work: Bispecific cancer targets
This project required the design of a small molecule to inhibit 2 cancer targets. The active sites for each target were analyzed. Key binding features led to the creation of a molecule expected to fit and bind in both active sites. Helix provided a list of compound candidates which were synthesized, tested, and confirmed the desired bispecific activity/cancer inhibition. These results enabled our partner to obtain additional grant funding to further develop the target candidate pipeline.
 

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