Drug Discovery

Medicinal chemistry

From in silico design to synthesis

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.