Progressive computational approaches to facilitate decryption of allosteric mechanism and drug discovery

Allostery is a ubiquitous biological phenomenon where perturbation at topologically distal areas of a protein serves as a trigger to fine-tune the orthosteric site and thus regulate protein function. The investigation of allosteric regulation greatly enhances our understanding of human diseases and broadens avenue for drug discovery. For decades, owing to the difficulty in allostery characterization through serendipitous experimental screening, researchers have developed several innovative computational approaches, which proves to accelerate the elucidation of allostery. Herein, we review the state-of-the-art advance of computational methodologies for allostery study, with particular emphasis on promising trends emerging over the past two years. We expect this review will outline the latest landscape of allostery study and inspire researchers to further facilitate this field.