Virtual Screening

NUVISAN offers a wide range of virtual screening options for finding new chemical starting points or expanding existing hits. We have a successful track record of identifying active compounds using our platform, leveraged by the Life Science Database (LSDB). Historical assays and screening data are integrated with machine learning (ML) tools for rapid prioritization of hit molecules. We provide custom solutions that address the specific needs of your drug discovery programs.

Compound Library Options for Virtual Screening

Our team has access to ready-to-screen versions of in-house and the latest vendor collections.

  • NUVISAN library (~3 million compounds)
  • External on-the-shelf catalogues and make-on-demand chemical spaces

Our virtual screening services include:

  • 2D/3D ligand-based virtual screening focused on shape and/or pharmacophore features of a single compound or a set of validated seed molecules
  • structure-based virtual screening leveraging the 3D structural information of the target (experimental or computational model); molecular docking is used to identify potential binders to a given target site
  • data mining helps us query our Life Science Database (LSDB) to identify new hits based on, for example, target class, specific off-target activity, properties, and more
  • combined/hybrid approaches: We can use a combination of these methods to screen a large compound collection rapidly and identify potential hit compounds

Why consider virtual screening?

  • Faster access to the large chemical libraries (and virtual spaces) compared to traditional methods.
  • Take advantage of known active compounds and find scaffold hops with high confidence.
  • Cost-effective approach because only selected hits from a virtual screen are sourced and tested experimentally.
  • Protein targets with production limitations for larger screens.
  • Assay platforms that typically cannot be miniaturized to enable large-scale screening can still be integrated into virtual screening for triaging selected hits.

When partnering with NUVISAN, you benefit from:

  • consultation with our highly experienced team
  • access to proprietary ML models trained on high-quality legacy end points
  • virtual screens on a million-to-billion scale
  • efficient follow-up testing of virtual hits in high-throughput screening assays
  • seamless transition from validated hits to hit-to-lead campaigns
  • tailor-made solutions with fast progression cycles and cost-saving collaboration models