Unlike traditional type I inhibitors, which bind to active forms, type II inhibitors engage the hydrophobic Deep Pocket, enhancing specificity and affinity while reducing off-target effects. Type II kinase inhibitors development is crucial for addressing drug resistance, and providing innovative solutions for cancers and other kinase-driven diseases.
We utilized two complementary approaches to construct an optimal type II kinase inhibitors library: a shape property-based pharmacophoric search method (RIDE, developed at MolSoft) and a pharmacophore-based approach. Through a series of systematic steps, we established a new library from 528 compounds that contain promising molecules with the potential for further optimization in drug discovery programs targeting kinase-mediated diseases.
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