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
