in silico Drug Discovery

At Exquiron, we apply our expertise in chemoinformatics and computational chemistry at various stages of the hit finding and validation process. The range of techniques we offer includes:

  • Ligand-based virtual screening (both in 2D and 3D)
  • Bio- and chemoinformatics, including in silico ADME
  • Advanced analysis of complex HTS data sets

Compound selection for hit identification
We recommend screening the entire Exquiron Collection, if resources allow. In those cases where budget or logistic constraints make this impossible, screening subsets selected from the Exquiron Collection, either plate-based or cherry-picked for up to 50,000 individual compounds, are recommended. All our projects fully benefit from our computational chemistry expertise for compound selection. In close interaction with the client’s team, a state-of-the-art selection strategy, based on current literature and chemogenomics database knowledge, is designed and applied.

Methods applied to identify focused sets include:

  • 2D similarity searches (including recursive methods like turbo similarity)
  • 3D pharmacophore searches
  • Naive Bayesian model generation and search

On request, these techniques can be applied to the client’s library to prioritize internal screens, or to assemble screening decks composed of client’s and Exquiron’s compounds.