Fragment-Based Drug Discovery

Fragment-based drug discovery has become an important weapon in the arsenal of modern drug discovery. Fragment screening, using a number of technologies, including advanced biophysical techniques as well as more traditional biochemical and even cell-based assays, has demonstrated a remarkable potential for the discovery of efficient hits for nearly any class of protein target. A particular focus of fragment-based drug discovery has become the identification of hit ligands for types of protein targets that have been considered especially challenging in the past, for example, protein-protein interactions. Optimization of such fragment hits can be accomplished with a wide range of structure-based methods and traditional medicinal chemistry techniques. The popularization and utilization of a number of ligand efficiency metrics has guided the rapid optimization of fragment hits into lead molecules and drug candidates for an ever-increasing range of target classes. Indeed, molecules discovered using fragment-based methods have now been tested in clinical settings and have achieved approval from various regulatory agencies for the treatment of human diseases. Research papers dealing with all aspects of fragment-based drug discovery, including new screening methods, screening results for particularly challenging targets, new techniques and metrics to advance the field, and medicinal chemistry optimizations of fragment-based drug discovery, are welcomed for inclusion into this Special Issue of Molecules. Review articles, particularly those dealing with retrospective analyses of prior successes with fragment-based drug discovery, are also welcomed for inclusion.

Dr. Alex G. Waterson
Guest Editor

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• fragment-based drug discovery
• lead optimization
• medicinal chemistry
• fragment screening
• lead discovery
• ligand efficiency
• fragments
• structure-based drug design