Novel Efficient Multistage Lead Optimization Pipeline Experimentally Validated for DYRK1B Selective Inhibitors
Vadim Alexandrov, Maria Vilenchik, Omar L. Kantidze, Nika Tsutskiridze, Daviti Kharchilava, Pema Lhewa, Aleksandr Shishkin, Yuriy V. Gankin, Alexander Kirpich · Journal of Medicinal Chemistry · 2022
identification of both potent and selective small molecules from a large set of initial candidates. The method uses structure-based docking and ligand-based quantitative structure-activity relationship modeling. This approach allowed us to identify lead and runner-up small-molecule compounds targeting DYRK1B with high efficiency and specificity.