Molecular Modeling Services

As the pharmaceutical industry continues to evolve, the role of small biotechs has become increasingly important for delivering new drug candidates. The challenge is for small businesses to deliver in the face of significant time and resource constraints. Gfree provides expert consulting and molecular modeling services that would be difficult to build otherwise. We can deliver a wide range of computational chemistry capabilities to drive research programs at emerging biotech companies, positioning you for greater clinical and commercial success. Additionally, Gfree provides structure-based design capabilities to academic collaborators in support of research programs and proposals.

Examples of Projects Include:

  • Structure-based analysis of protein-ligand binding and design of inhibitors
  • Peptide modeling
  • Data mining to identify probable mode of action or potential off-target activity
  • Cheminformatics searches of private/public databases to optimize screening campaigns
  • High quality graphics and models for inclusion in funding proposals (e.g. R01, SBIR, STTR)


Gfree is at the forefront of the application of modeling to drug discovery. We are always implementing new strategies and tools. We are currently pursuing new approaches to designing protein-protein interaction inhibitors, knowledge based tools to predict optimal ligand binding affinities, and a new approach for refining protein-ligand cocrystal structures. The latter program is being conducted with academic collaborators at the University of Texas at Austin and Brandeis University.


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