Allostery, the fundamental process by which distant sites with a protein system are communicated, is an efficient and ubiquitous mechanism for functional activity regulation. In the repertoire of allostery, computationally, our goal is to unravel the mechanism of allosteric regulation and allosteric communication in macromolecules, together with the development of alogorithms to detect the drugable allosteric sites. Experimentally, our goal is to utilize the method of protein specific labeling to detect the allosteric sites and discovery of allosteric modulators.
Drug discovery is the process by which new candidate medications are discovered to aim at diseases-associated therapy. Through rational drug design (virtual screening, pharmacophore, QSAR, and MD simulation), chemical modifications and crystallography, as well as biological evaluations, we have discovered many promising lead compounds targeted to APC, PRDX1, PI3K, SENP1, STAT3, GPR40, GSK3 and GK.
Identification of bioactive small-molecule and/or sequence targets is a vital action both in academic and pharmaceutical research. Through the application the state-of-the-art computational approaches, several online web servers have been developed to provide platforms for identifying small molecules or sequences targeted their potential targets, such as SPPS, ODORactor and BitterX.