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.

  • 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 can supply compounds in an appropriate format for in vitro screening within only a few weeks.

Critical factors determining the success of Virtual Screening

One of the critical factors determining the success of any virtual screening campaign is the quality of the chemical matter screened. Sygnature Discovery provides access to a vast range of commercial, proprietary and virtual compounds which can allow identification of high-value hits and leads for screening programmes.

  • 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 properties and sub-structural filters. We review and update our virtual library regularly to offer access to a highly relevant virtual screening collection.
  • We have created STRATA, an exclusive virtual library of over 17 million three-dimensional, drug-like molecules based on high Fsp3 scaffolds created during our European Lead Factory program, with a fully validated methodology for High Throughput Chemistry. As part of this, it is possible to screen in silico the subset of novel compounds which have been synthesised in-house around these scaffolds and are in stock for immediate biological testing.
  • For ultra-high throughput virtual screening, up to 3.7 Billion made-to-order compounds from Enamine REAL, Wuxi Galaxi and Mcule Ultimate are now available for 2D/3D ligand-based screens, thanks to our adoption of the OpenEye Orion platform. Representative subsets of 10 – 160 million compounds are also available for structure-based applications.
  • Bespoke virtual screening libraries and other commercial sets tailored to project needs can also be screened, on request.

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