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.

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