BioAscent has assembled a number of high-quality compound libraries to provide starting points for new drug discovery programs. Options range from HTS programs using our in-house diversity library, through focused screens using custom sets, to fragment screens using our in-house fragment set – and virtual screening approaches delivered by our in-silico group, and key external compounds sourced via our aggregation partners.
The library was originally part of MSD’s screening collection. It was selected by Organon/Schering-Plough/MSD medicinal chemists to be a diverse set and to provide good medicinal chemistry starting points for discovery programmes.
Compounds are stored in DMSO solution (2mM & 10mM) in individual-use REMP tubes, with 86,000 also held as solid stock at BioAscent. The collection is comprised of commercially available compounds from various suppliers, so solid stock is also available commercially (e.g. via our compound supply partners).
Compounds were selected using drug-like properties, e.g:
With regard to physicochemical properties the compounds are, in general, lead-like with the following median properties:
As an illustration of the diversity, the set contains ca.57k different Murcko Scaffolds and ca. 26.5k Murcko Frameworks.
To demonstrate the utility of the library, we have selected a subset of 5,000 compounds designed to be structurally representative of the full library, enriched in bioactive chemotypes and with pharmacologically active compounds identified using Bayesian models. This set has been screened against 35 diverse biological targets. These included enzymes, nuclear hormone receptors, GPCRs, protein-protein interactions, protein-RNA interactions, viral interferon antagonists; as well as phenotypic cell growth / cell death assays. High quality hits resulted from these screens.
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In addition to the full library, three smaller diversity subsets are available for use in screening at BioAscent:
5k subset
A selected subset of 5,000 compounds designed to be structurally representative of the full library, enriched in bioactive chemotypes and with pharmacologically active compounds identified using Bayesian models.
3k and 12k subsets
Smart, diverse libraries designed as representative subsets of the entire 125k library, balancing structural fingerprint and physicochemical descriptor diversity.
Custom subsets
Using our computational expertise and Compound Management cherry picking capabilities, we can design and pick custom subsets for your target – or you computational experts can select their own. And we can combine compounds from our library with externally sourced compounds (see External custom library selection and sourcing).
As part of our assay development/validation process we have a set of known problematic compounds that can cause false positive results during screening (e.g. aggregators, redox cyclers, chelators etc.) which we use to identify potential liabilities. We then either optimise the assay to minimise these ‘false positive’ effects, or in cases where we still see them appearing we can put in place appropriate de-selection assays to identify them quickly. For further information, see Biochemical, Biophysical & Cellular Assay Development.
We have designed and assembled a balanced fragment library of over 800 compounds, including a number of compounds designed and synthesised in-house. Combined with our extensive expertise in biophysical fragment-based hit finding strategies (especially SPR-driven approaches), we have the in-house expertise to prioritise and develop mM affinity fragment hits to high affinity lead series.
