Discovery of multiple hidden allosteric sites by combining Markov state models and experiments
The discovery of drug-like molecules that bind pockets in proteins that are not present in crystallographic structures yet exert allosteric control over activity has generated great interest in designing pharmaceuticals that exploit allosteric effects. However, there have only been a small number of successes, so the therapeutic potential of these pockets–called hidden allosteric sites–remains unclear. One challenge for assessing their utility is that rational drug design approaches…
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