Computational drug discovery

Protein misfolding image courtesy of Gain Therapeutics

Over the last decade, drugs that bind to allosteric sites have emerged as an attractive approach in small molecule drug design, offering new possibilities for targeting various diseases, including conditions historically known as “undruggable”. Unlike traditional small molecules that bind to a target protein’s endogenous orthosteric or active site, allosteric small molecules selectively bind and modulate protein function at a distant location on the protein’s surface. This unique mechanism allows for precise and selective control of protein activity, offering potential advantages over conventional small-molecule medicines.

While allosteric activation and inhibition have proven their clinical utility, scientists are unearthing new methods of developing allosteric therapeutics that can better modulate protein function as determined by disease patholo…