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LIU Pei, WANG Liming, LIU Ying, LAI Luhua. Protein Structure and Dynamics-based Rational Design of Allosteric Modulators——Recent Progress of Molecular Design Laboratory of Peking University[J]. Progress in Pharmaceutical Sciences, 2020, 44(8): 564-572.
Citation: LIU Pei, WANG Liming, LIU Ying, LAI Luhua. Protein Structure and Dynamics-based Rational Design of Allosteric Modulators——Recent Progress of Molecular Design Laboratory of Peking University[J]. Progress in Pharmaceutical Sciences, 2020, 44(8): 564-572.

Protein Structure and Dynamics-based Rational Design of Allosteric Modulators——Recent Progress of Molecular Design Laboratory of Peking University

  • Allosteric drugs have the advantages of better selectivity and anti-drug-resistance. Compared with the orthosteric drugs with mature research strategies, discovering allosteric modulators remains more challenging. In this review, the progress of allosteric regulation study in the authors' laboratory is summarized, including computational prediction methods of allosteric sites, and several successful examples of rational allosteric modulator discovery. Major challenges and new trends in allosteric drugs discovery are also discussed.
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