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The concept of a recurrent scaffold present in a series of structures is common in medicinal drug discovery. We present a scaffold analysis of compounds screened across 100 sequence‐unrelated proteins to identify scaffolds that drive promiscuity or selectivity. Selectivity and promiscuity play a major role in traditional and poly‐pharmacological drug design considerations. The collection employed...
Chemoinformatic approaches have an essential role in the systematic description and visualization of the chemical space for drug discovery projects. These methods enable the quantitative comparison of general screening collections and the systematic classification of approved drugs and databases annotated with biological activity to define biologically and medicinally relevant chemical spaces. Profiling...
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