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computional chemistry

Focused/diverse library design


Focused/diverse compound libraries offered by Selvita, are the collections of compounds with in silico predicted high affinity to the target protein. Selvita team members offer their expertise in the design of biologically active compounds and computer aided synthesis design to efficiently propose new active leads.

We use pharmacophore models, X-ray structures of target proteins and our proprietary in silico protein models for library prioritization. Using scaffold-hopping technologies we design bioisosteric replacements for known active structures. Such approach lets obtain novel compounds with the defined biological activity.

We optimize our compounds with regard to the synthesis route and synthetic availability: preferred are compounds that are easy to synthesize with the highest possible yield. Our compounds are also filtered according to the desired physicochemical and ADME/Tox properties.

With the access to market leading pharma and patent databases Selvita guarantees the highest effort towards generating the unique intellectual property for our customers.

Our offer includes:

  • Design and analysis of combinatorial libraries
  • Core hopping approach for library design
  • Identification of promising chemical sub-spaces basing target-class knowledge databases
  • Applying diversity parameters and ADME constraints to compound libraries

focused library