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Computer-Aided Drug Design
Deciding what is worth making, before anyone makes it.
Designing what to make next
Our computer-aided drug design platform runs from hit identification through to IND, using computational techniques, and in-house tools. Typical milestones are target validation, hit identification, hit-to-lead, and lead optimization.
The platform exists to make the chemistry decision earlier: to triage a large set of possible compounds down to the ones worth the bench time.
Virtual screening
Virtual screening identifies potential hit molecules from our compound libraries rapidly and at low cost.
Approaches:
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Libraries available to screen:
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Structure-based design
Design and optimization of a chemical structure against the available target protein information, to identify compounds suitable for biological testing and, from there, a drug candidate.
Ligand-based design
Where no 3D structure of the target exists — the situation most programs are actually in — predictive models built from known actives give the insight into drug-target interaction that lead optimization needs.
Computation next to the bench
A computational prediction is only useful if someone can act on it this week. Design, synthesis and analytical work sit in one team here, so a virtual screening hit list becomes a synthesis plan rather than a report.