A highly curated compound collection to support your drug discovery efforts
Our continually evolving screening library currently comprises over 320,000 carefully curated compounds, and has been created with a focus on structural diversity, molecular properties and quality. The collection is balanced between lead-like and drug-like structures. It is also balanced in terms of structural diversity and redundancy (i.e. the number of ‘shots-on-goal’ for any given structural class). Compounds in the collection were acquired from mainstream or niche suppliers, synthesised in house, or were contributed through collaborations.
Throughout the evolution of our collection, particular attention has been dedicated to minimizing the number of reactive, promiscuous (e.g. PAIN’s) or otherwise undesirable compounds. These are detrimental to successful high throughput screening campaigns. Although it’s challenging to completely avoid such groups, only a very low percentage (<2%) of the total compounds are flagged as containing undesirable functionality. Overall, the collection has attractive average molecular properties (e.g. mean molecular weight 383 Daltons, HBD 1.48, TPSA 78). It has also been complemented in recent years by the inclusion of targeted sub-libraries generated through in-house computational chemistry (e.g. our RNA-binding subset).
In addition to the full compound library, diversity sets of different sizes are available, as well as a predicted CNS-penetrant subset. This set of 10,000 structurally diverse compounds was selected based on a combination of internal chemistry rules and application of Eli Lilly’s MPO2 scores, a recent state-of-the-art multi-parameter optimization approach for prediction of brain-penetrant compounds. The trend in medicinal chemistry towards the use of weighted scoring algorithms to guide the design and selection of blood-brain barrier penetrant compounds is typified by MPO2. By using a stringent MPO2 cut-off of 5.5, our CNS subset represents an attractive balance between strong structural diversity aligned with a high probability of brain penetration.
We’ve been successful in applying our library in screening campaigns against challenging targets, including protein-protein interactions, phosphatases and in a number of cell-based phenotypic screens. The full library, a diversity set of circa 100,000 compounds and a CNS-penetrant subset are available for either internal screening at IRBM or as assay-ready plates for the client’s own in-house testing requirements.