Computational chemists work closely with our medicinal chemists, applying ligand and structure-based methods, ensuring the effective design of new analogs based on existing or alternative scaffolds.
Working with the best available commercial and in-house developed software tools, rational design is applied for each project and used in our hypothesis-driven, multiparameter optimization process.
Proprietary software (EVOseek™) acts as our informatics platform and is used for mining screening data and analyzing SAR, allowing chemists easy access to physical property calculations and rule-based alerts to enhance hit-series and the lead optimization process.
Docking studies and pharmacophore searches can be used as part of the virtual screening process to identify potential new lead molecules and scaffold-hop to new compound classes. A range of pharmacophore tools are utilized to overlay ligands and understand SAR.