為了發現一係列新型選擇性Mer酪氨酸激酶抑製劑(TKI)的母核結構，並依據其設計化合物，蘭州軍區烏魯木齊總醫院藥劑科等研究人員發表《新型Mer酪氨酸激酶抑製劑核心骨架的虛擬篩選》研究， 分別利用3個已發表的Mer TK及配體(化合物1、2和3)的複合晶體結構(PDB code：3TCP，4MHA和4M3Q)，由ZINCPharmer來產生隻包含配體核心區域的藥效團模型，並對ZINC化合物庫進行篩選。篩選結果經過分析、歸類，得到新型母核結構，據其設計化合物，並利用分子對接技術對設計化合物進行初步評價。

        藥效團篩選得到含有16253個化合物的數據集，歸類為12種核心結構，它們可以和關鍵氨基酸形成相互作用的原子或基團。其中，化合物12將疏水脂肪鏈含於芳環中，結構變化較大，依據其設計了化合物16a～16d，分子對接發現16c評分最高，可作為進一步理性設計的基礎。

        Abstract：

        Objective To discover the core structures for a series of new selective Mer tyrosine kinase inhibitors(TKI ) and design their compounds accordingly. Method The pharmacophore of the core domain was respectively generated by cocrystal of Mer tyrosine kinase (Mer TK) and bound inhibitors 1 (UNC569), 2 and 3 (PDB code: 3TCP, 4MHA and 4M3Q) and used to proceed virtual screening with online platform ZINCPharmer. Core structures were obtained after analyzing and classifying the virtual screening results and used for new inhibitors design. Results Totally 16 253 compounds were screened out, and classified to 12 core structures. Based on structure 12, 16a-16d were designed and docked with Mer TK. Among them, 16c exhibited the lowest binding energy, which could be used for future drug design. Concludsion A series of core structures keeping critical interaction with Mer TK are discovered and can be used for the new selective Mer TKI design and development. The procedure can also be applied to other targets drug discovery.