Hexalt delivers advanced computational chemistry and machine learning solutions to biotech companies — from hit identification through lead optimisation.

Computational Chemistry Meets Machine Learning

Hexalt is a consultancy specialising in computational chemistry and machine learning applications for drug discovery and biotechnology. With over 8 years of experience across biotech, academic spinouts, and government, we apply rigorous computational methods to complex scientific challenges. We work closely with experimental scientists to de-risk decisions, accelerate the discovery process, and deliver actionable insights that move programs forward.

End-to-End Discovery Support

Targeted computational solutions tailored to each stage of your drug discovery program. This includes, and isn't limited to, the following:

Hit Identification

Binding Pocket

  • Pocket detection (geometry-based, MD)
  • Pocket analysis / druggability (mixed solvent MD, water networks)
  • Cryptic Pocket Detection (Enhanced sampling)

Virtual Screening

  • Docking / shape / pharmacophore for million-scale libraries

Hit to Lead

Binding Mode Prediction

  • Co-folding, docking, molecular dynamics

Generative Chemistry

  • Reaction-based
  • R-group-based
  • Fragment-based
  • Pocket-based

Binding Affinity Prediction

  • Free energy perturbation

Lead Optimisation

QSAR Modelling

ADME Prediction