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Here, based on our previous efforts on reversed allosteric communication theory, we have developed AlloReverse, a web server for multiscale analysis of multiple allosteric regulations. AlloReverse integrates protein dynamics and machine learning to discover allosteric residues, allosteric sites and regulation pathways. Especially, AlloReverse could reveal hierarchical relationships between different pathways and couplings among allosteric sites, offering a whole map of allostery. The web server shows a good performance in re-emerging known allostery. Moreover, we applied AlloReverse to explore global allostery on CDC42 and SIRT3. AlloReverse predicted novel allosteric sites and allosteric residues in both systems, and the functionality of sites was validated experimentally. It also suggests a possible scheme for combined therapy or bivalent drugs on SIRT3. Taken together, AlloReverse is a novel workflow providing a complete regulation map and is believed to aid target identification, drug design and understanding of biological mechanisms. AlloReverse is freely available to all users at https:\/\/mdl.shsmu.edu.cn\/AlloReverse\/ or http:\/\/www.allostery.net\/AlloReverse\/.<\/jats:p>","DOI":"10.1093\/nar\/gkad279","type":"journal-article","created":{"date-parts":[[2023,4,18]],"date-time":"2023-04-18T06:31:19Z","timestamp":1681799479000},"page":"W33-W38","source":"Crossref","is-referenced-by-count":41,"title":["AlloReverse: multiscale understanding among hierarchical allosteric regulations"],"prefix":"10.1093","volume":"51","author":[{"given":"Jinyin","family":"Zha","sequence":"first","affiliation":[{"name":"State Key Laboratory of Functions and Applications of Medicinal Plants & School of Pharmacy, Guizhou Medical University , Guizhou 550025 , China"},{"name":"Wenzhou Medical University , Wenzhou 325035 , China"},{"name":"Medicinal Chemistry and Bioinformatics Center, Shanghai Jiao Tong University School of Medicine , Shanghai 200025 , 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