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Virtual Screening

In silico-based virtual high-throughput screening (vHTS) offers an alternative, complementary and cost-effective approach to hit identification.

In silico screening can involve flexible docking of millions of compounds to the biological target of interest (structure-based virtual screening), using crystallographic data or homology models, or searching for compounds similar to known active molecules (ligand-based virtual screening) using pharmacophores, ligand shape-electrostatic similarity or ligand fingerprints.

  • Sygnature has a curated in silico library of ~8 million commercially-available, lead-like and drug-like compounds derived from databases of commercial compounds by the application of various molecular property and sub-structural filters. We review and update our virtual library on a regular basis to offer access to a highly relevant virtual screening collection.
  • We also have created a virtual library of 29 million three dimensional, drug-like molecules based on high Fsp3 scaffolds created during our European Lead Factory program, with fully validated methodology for High Throughput Chemistry
  • Our expertise in structure-based and ligand-based techniques can be applied to enrich a set of compounds for in vitro screening with compounds with higher potential for activity and increase the chances of identifying new hits.
  • Our well established access to Amazon Web Services (AWS) allows us to securely run vHTS projects involving millions of compounds in a matter of hours, once the model is prepared.
  • Our experienced modellers can review the vHTS data and select compounds for purchase or synthesis and screening. We have identified reliable vendors from around the world which are able to supply compounds in an appropriate format for in vitro screening within only a few weeks.

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