Enamine has developed a spectrum of soft focus targeted libraries using ligand-based approach (LBA). Platform generic libraries against GPCR, Kinases, Ion channel receptors and Proteases are offered. These libraries feature compounds having increased probability to demonstrate activity against a target within given class, and high structural diversity. We employ QSAR type software PASS (Prediction of Activity Spectra for Substances) or utilize in-house developed software bundle based on proprietary BKD (Binary Kernel Discrimination) algorithm to design LBA libraries against individual targets.
Focused Libraries are designed using receptor-based (docking) approach with subsequent in vitro validation sequence. For example, Aurora kinase library comprising over 2,500 compounds was developed in collaboration with Carna Biosciences, Inc. in 6 iterative rounds of virtual screening – synthesis – in vitro validation. Screening of the resulted library revealed that the 182 (12.1%) compounds presented 80% inhibition at 10μM and 28 compounds of them presented IC50 lower than 1μM. Another example is PDZ focused library, assembled from over 2,000 compounds with potential to inhibit PDZ mediated protein-protein interactions.
All compounds included in targeted and focused libraries are supplied from stock and have standard high quality. Additional advantages include optional exclusivity, fast and reliable hit follow-up.