Process / pipelineStructure-based drug design
分子对接
分子对接预测配体（小分子）在蛋白质结合口袋中的优先结合取向和亲和力。该计算方法由 Kuntz 及其同事于 1982 年开创，通过搜索构象空间来寻找能量上有利的配体-蛋白质复合物，从而能够快速筛选化学库以用于药物发现。
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Method map
The neighbourhood of related methods — select a node to explore.
来源
- Kuntz, I. D., Blaney, J. M., Oatley, S. J., Langridge, R., & Ferrin, T. E. (1982). A geometric approach to macromolecule-ligand interactions. Journal of Molecular Biology, 161(2), 269-288. DOI: 10.1016/0022-2836(82)90153-X ↗
- Morris, G. M., Huey, R., Lindstrom, W., Sanner, M. F., Belew, R. K., Goodsell, D. S., & Olson, A. J. (2009). AutoDock4 and AutoDockTools: automated docking with selective receptor flexibility. Journal of Computational Chemistry, 30(16), 2785-2791. DOI: 10.1002/jcc.21256 ↗
- Erickson, J. A., Jalaie, M., Robertson, D. H., Lewis, R. A., & Vieth, M. (2004). Lessons learned from the design and use of a focused library for discovery optimization. Journal of Chemical Information and Computer Sciences, 44(4), 1424-1436. link ↗
如何引用本页
ScholarGate. (2026, June 3). Molecular Docking and Binding Prediction. ScholarGate. https://scholargate.app/zh/bioinformatics/molecular-docking
Which method?
Set this method beside its closest kin and read them side by side — the library lays the books on the table; the choice is yours.
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