Structural Biology Services
Structure-based drug discovery at atomic resolution
We use X-ray crystallography and NMR to determine protein and ligand-protein structures with exceptional precision. With over 8,000 crystal structures determined for more than 70 targets, our structural biology team provides the atomic-level insights that guide every stage of the drug discovery process — from hit identification to lead optimisation.
Structures that drive every design cycle
Our leading structural biology services combine in-house and synchrotron X-ray sources with advanced NMR capabilities to deliver high-resolution structures that power rational drug design.
Macromolecular X-ray
From construct design to refined structure, our crystallography team delivers high-resolution crystal structures that guide every chemistry design cycle.
- Over 8,000 crystal structures determined for more than 70 targets
- Multiple high-throughput crystallisation protocols using commercial and in-house screens
- In-house Bruker D8 venture source and regular access to multiple synchrotron facilities
Ligand-Bound Structures
Rapid, reliable determination of ligand-bound structures using co-crystallisation and soaking, supporting every chemistry design cycle.
- Co-crystallisation and ligand soaking experiments for hit and lead series
- Fragment and mini-fragment crystal soaking experiments
- Full structure refinement and comprehensive analysis and reporting
Protein-Observed NMR
Protein-observed NMR provides complementary structural information and is particularly valuable for challenging targets and flexible systems.
- 1H, 1H-15N, 1H-13C and triple resonance experiments for backbone and side-chain assignments
- Binding site identification and NMR-guided models of ligand-protein interactions
- Fragment screening by 2D 1H-15N HSQC
Small Molecule X-ray
Small molecule X-ray crystallography supports compound characterisation, enabling confirmation of absolute configuration and solid-state structure.
- Crystallisation method development and salt screening
- Structure determination using in-house X-ray source
- Confirmation of absolute configuration and solid-state structural support for medicinal chemistry
Integrated Drug Discovery
Turning discovery potential into clinical promise
Our structural biology team delivers the atomic-resolution insight that guides rational drug design — from initial crystal system development and fragment screening through to structure-guided lead optimisation.
Biology Foundations
Structure & Hit ID
DEL Services
Chemistry & Data
Preclinical Readiness
Why work with us
Over 7,000 structures and counting
With one of the most productive structural biology programmes in drug discovery, our team has determined over 7,000 structures across more than 70 targets. Our integrated approach — combining high-throughput crystallography, synchrotron access and advanced NMR — means structure determination is embedded at every stage, from fragment screening to pre-clinical candidate selection.
Meet the Structural Biology team:
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Lisa Baker PhD
Director of Biology
Lisa Baker PhD
Director of Biology
Dr Lisa Baker joined Vernalis in 2001, having previously completed a degree and PhD in Biophysics and a postdoctoral position as a protein crystallographer in the York Structural Biology Laboratory. One of her main interests is in the use of high-throughput crystallographic techniques to solve large volumes of ligand-bound protein crystal structures which can subsequently be used to rapidly progress a fragment-based lead discovery project. Throughout her career, she has solved 1000s of ligand-bound structures which have contributed to the design of candidate compounds for many different therapeutic targets. She is also an experienced project leader leading several collaborative projects in which the project teams delivered nanomolar affinity compounds that have subsequently progressed to lead optimisation and pre-clinical studies.
Structural Biology Case Studies
Explore how our structural biology expertise has delivered atomic-resolution insights that have driven fragment-to-lead programmes for challenging drug targets.
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Hsp90 oral backup pre-clinical candidate
Fragment-based and in silico hits were combined into a novel series of Hsp90 inhibitors, delivering tumour growth regression on oral dosing in a BT474 xenograft model.
Outcome Oral pre-clinical candidate — the follow-on to the intravenous phase II compound. -
DYRK1A and DYRK1B selective inhibitors
A Vernalis and Servier NMR fragment screen delivered two series of potent, selective DYRK1A inhibitors, including the brain-penetrant tool compound 34.
Outcome Two optimised inhibitor series and a selective, brain-penetrant tool compound.
See your target in atomic detail
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