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
  • 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