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Kinases are among the most heavily investigated drug targets and inhibition of kinases and kinase‐dependent signaling has become a paradigm for therapeutic intervention. Kinase inhibitors and associated activity data have increasing ‘big data’ character, which presents challenges for computational analysis, but also unprecedented opportunities for learning from compound data and for data‐driven medicinal...
Close structural relationships between approved drugs and bioactive compounds were systematically assessed using matched molecular pairs. For structural analogs of drugs, target information was assembled from ChEMBL and compared to drug targets reported in DrugBank. For many drugs, multiple analogs were identified that were active against different targets. Some of these additional targets were closely...
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