Hexalt provides computational chemistry consulting for biotech — combining rigorous physics-based methods with machine learning to de-risk decisions and accelerate discovery, from hit identification through lead optimisation.

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

Your computational chemistry partner

Thomas Coudrat

Thomas Coudrat, PhD

Founder & Principal Scientist, Hexalt

Hexalt was founded on a simple idea: computational chemistry as an integral partner in drug discovery, driving decisions from the start.

I'm a computational chemist with over 8 years' experience applying machine learning in drug discovery across biotech, academic spinouts, and government. I've worked across the full pipeline — from hit identification to lead optimisation — combining hands-on technical work with leading teams and collaborating closely with experimental scientists.

At Hexalt, I work directly with your team as an extension of your own. My approach combines deep scientific expertise, hands-on involvement, and a genuine passion for computational chemistry to deliver actionable insights that accelerate your program.

Choose the Right Engagement

Different projects call for different arrangements. Start with a scoped project and scale up, or engage directly at the level that fits your needs.

Embedded

Fractional FTE

Dedicated capacity embedded in your workflow. The most continuous and integrated engagement model available.

  • Regular weekly availability, agreed at kickoff
  • Quarterly term with monthly reviews
  • Highest priority turnaround
  • Ideal for deep, sustained collaboration with multi-asset companies
Flexible

Retainer

Ongoing, flexible access to computational expertise. Priority turnaround without the commitment of reserved capacity.

  • On-demand execution, no SOW required per task
  • Priority queue access — ahead of scoped projects
  • Quarterly or annual terms
  • Ideal for teams with fluctuating, ongoing needs
Entry Point

Scoped Project

A defined engagement for specific tasks or questions. Clear scope, clear timeline, clear deliverables.

  • Fixed scope or hourly rate
  • SOW signed at kickoff
  • Final report or validated protocol delivered
  • Ideal for pilots, one-off questions, or targeted analyses