Bespoke Approaches to Computational Chemistry
Our computational chemistry services are tailored to the needs of the client and project. Unique solutions to problems are identified, supplemented by access to industry-leading software and databases.
Our Methodology
Hit Identification and Analysis
- HTS Triage to identify the best starting points for new programmes
- Rigorous focus on compound quality, eliminating reactive groups, frequent-hitters and known toxic substructures from screening files
Structure-Based Design
- Proprietary docking models to inform new target design
- In-depth analysis of protein structures
- PDB mining to support core-hopping strategies and identify novel scaffolds
Chemoinformatics
- Proprietary methods for interrogation of public databases such as ChEMBL, PDB and commercial compound collections
- Design of compound screening libraries tailored to the project’s screening strategy, from small compound sets to large diverse libraries