Drug-like compounds are most of the time denied approval and use owing to the
unexpected clinical side effects and cross-reactivity observed during clinical trials. These …

The dominant paradigm in drug discovery is the concept of designing maximally selective
ligands to act on individual drug targets. However, many effective drugs act via modulation …

The ATP site of kinases displays remarkable conformational flexibility when accommodating
chemically diverse small molecule inhibitors. The so-called activation segment, whose …

Given the tremendous growth of bioactivity databases, the use of computational tools to
predict protein targets of small molecules has been gaining importance in recent years …

Protein kinase inhibitors are a well-established class of clinically useful drugs, particularly
for the treatment of cancer. Achieving inhibitor selectivity for particular protein kinases often …

Drug-induced cardiotoxicity is emerging as an important issue among cancer survivors. For
several decades, this topic was almost exclusively associated with anthracyclines, for which …

Multi-target drugs against selective multiple targets improve therapeutic efficacy, safety and
resistance profiles by collective regulations of a primary therapeutic target together with …

Cancer stem cells (CSC) are thought to be responsible for tumor initiation and tumor
regeneration after chemotherapy. Previously, we showed that chemotherapy of non–small …

Highly networked signaling hubs are often associated with disease, but targeting them
pharmacologically has largely been unsuccessful in the clinic because of their functional …

A pharmacophore model does not describe a real molecule or a real association of
functional groups but illustrates a molecular recognition of a biological target shared by a …