Medicinal chemistry services are offered either as stand-alone or as part of an integrated drug discovery program.
- Computational Chemistry
Multi-parameter optimization tools are used to improve critical drug properties, such as potency, ADME and safety.
- In silico ADME and physiochemical properties
- Drug metabolising isoforms of cytochrome P450
- SAR by Matched molecular pair analysis and activity landscapes analysis
- Predictive models by machine learning and probabilistic scoring
- Structure-based drug design (SBDD) using 3D information of target
- Scaffold hopping
- Design and Synthesis
Hits are progressed into patentable chemical series for hit-to-lead and lead optimization. Optionally, tailor-made libraries can be designed and synthesized to explore structure-activity relationships.
For hit generation, we offer screening of DNA-encoded and fragment libraries.