【摘 要】
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A detailed description of the molecular mechanism for the interactions between enzyme and its ligands (catalytic substrate or inhibitors) is of central importance for structure-based inhibitor design
【机 构】
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Key Laboratory of Pesticide & Chemical Biology(CCNU)Ministry of Education College of Chemistry Centr
【出 处】
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中国上海第七届国际新药发明科技年会
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A detailed description of the molecular mechanism for the interactions between enzyme and its ligands (catalytic substrate or inhibitors) is of central importance for structure-based inhibitor design and virtual screening.In the absence of the crystallographic structure of the target enzyme,a combine of molecular modeling and bio-techniques (clone,expression,purification,site-directed mutation) becomes an alternatively useful tool in obtaining the information of the interactions.Jointly with the experimental bio-affinity data at enzyme level in vitro,a developed molecular docking-based three-dimensional qualitative structure-activity relationship (3D-QSAR) modeling scheme is put forward not only for getting the information of binding interaction of the active site,but also for employing it as a complementary scoring function in virtual screening.This strategy is expected to practically improve the quality of virtual screening.
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