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Docking. Il problema del docking molecolare. Date due molecole di cui sono note le geometrie 3D il docking si pone di rispondere a: Le due molecole si legano tra di loro? Quanto vale l’energia di interazione? (binding energy) Qual’è la geometria del complesso fra le due molecole?
Docking. Docking: Modeling of binding of macromolecules between themselves or with small-molecule ligands. Factors that determine specific binding: Phenomenologically: -shape complementarity (lock and key). Basis for early geometry-based docking algorithms
Docking. -------C omputer A ided D rug D esign ( CADD ). Background. 分子对接（ molecular docking ）是依据配体与受体作用的 “ 锁 - 钥原理 ” (lock and key principle) ，模拟 小分子配体 与 受体生物大分子 相互作用。 通过计算，可以预测两者间的结合模式和亲和力，从而进行药物的 虚拟筛选 。 通过分子对接确定复合物中两个分子正确的相对位置和取向，研究 两个分子的构象 特别是底物构象在形成复合物过程的变化是 确定药物作用机制，设计新药的基础 。.
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Molecular Docking. G. Schaftenaar. Docking Challenge. Identification of the ligand’s correct binding geometry in the binding site ( Binding Mode ) Observation: Similar ligands can bind at quite different orientations in the active site. Two main tasks of Docking Tools.
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Boats - Docking. Quartermaster Requirement 6. Quartermaster Requirement 6. Demonstrate and teach the Motorboating merit badge. Know the principles of springing into and out from a dock, from both bow and stern, using an engine depending on the type of craft used by your ship.
Protein Docking. Rong Chen Boston University. L. L. L. L. R. R. L. R. R. R. The Lowest Binding Free Energy D G. water. R. Fast Fourier Transform. R. Discretize. Complex Conjugate. R. Correlation function. L. Rotate. Discretize. L. L. Fast Fourier Transform. Surface.
1. Protein Docking. Park, Jong Hwa MRC-DUNN Hills Road Cambridge CB2 2XY England. Bioinformatics in Biosophy. Next :. 02/06/2001. Defining the problem of docking (from Amit Singh’s talk slides). Docking is one of the hardest problems.
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