Drug Discovery Informatics
Data-driven decisions at every stage
Our informatics team combines cheminformatics, data science and software engineering expertise to ensure every molecule we make is supported by the best possible data-driven decision making. Working across all scientific teams, we develop tools, pipelines and analyses that accelerate drug discovery and unlock deeper insight from complex datasets.
The tools that power our science
From bespoke in-house software to machine learning models and cheminformatics workflows, our informatics team provides the analytical engine that powers our drug discovery platform.
Cheminformatics
Expert cheminformatics support identifies and exploits structure-activity relationships at every stage, integrating experimental and computational data for better design decisions.
- SAR analysis and compound property profiling across all project stages
- KNIME workflow development for scientific and community use
- Integration of experimental data with computational predictions
Data Science & ML
Machine learning and data science approaches extract maximum insight from complex multi-parameter datasets to guide compound design and project strategy.
- Machine learning models for activity, ADME and property prediction
- Multi-parameter optimisation and data analysis across the project portfolio
- Statistical analysis and visualisation for scientific decision making
Software Development
Our software team develops bespoke tools tailored to the needs of our drug discovery scientists, improving efficiency and ensuring data quality across all teams.
- In-house software development helping scientists make better data-driven decisions
- KNIME node development for internal and wider drug discovery community use
- Custom data management, analysis platforms and electronic lab notebook integration
Integrated Support
Embedded computational and informatics support across all project teams, ensuring data-driven insight is available at every stage of the discovery process.
- Molecular modelling and virtual screening support for medicinal chemistry
- Bioinformatics analysis for target identification and validation
- Cross-team data integration and reporting infrastructure
Integrated Drug Discovery
Turning discovery potential into clinical promise
Our informatics team builds the data infrastructure and analytical tools that power smarter decisions across the pipeline — from SAR analysis and machine learning to bespoke workflow development.
Biology Foundations
Structure & Hit ID
DEL Services
Chemistry & Data
Preclinical Readiness
Why work with us
The data backbone of integrated drug discovery
Our drug discovery informatics team sits at the intersection of science and technology, developing the tools and analyses that allow our scientists to make faster, smarter decisions. From SAR analysis and machine learning to bespoke software and KNIME workflows, we ensure that data quality and insight are embedded at every stage of the discovery process.
Informatics Case Studies
Explore how our informatics and data science capabilities have accelerated project timelines and unlocked new insights across our drug discovery programmes.
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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. -
Hsp90 phase II candidate
Fragment, virtual and medium-throughput screening produced NVP-AUY922, a well-tolerated Hsp90 inhibitor that progressed into global phase II trials.
Timeline Phase I entry 2007 to clinical proof of concept, April 2011.Outcome Clinical proof of concept, April 2011.
Turn your data into discovery
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