Computational protein-ligand docking and virtual drug screening with the AutoDock suite.
Computational protein-ligand docking and virtual drug screening with the AutoDock suite.
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DOI：
10.1038/nprot.2016.051
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发表时间：
2016-05
期刊：
影响因子：
14.8
通讯作者：
Olson AJ
中科院分区：
文献类型：
--
作者：
Forli S;Huey R;Pique ME;Sanner MF;Goodsell DS;Olson AJ
计算对接可用于预测小分子配体与大分子靶标的结合结合构象和自由能。对接广泛用于研究生物分子相互作用和机制，并应用于基于结构的药物设计。这些方法足够快，可以虚拟筛选包含数以万种化合物的配体库。该协议涵盖了Autodock程序套件提供的对接和虚拟筛选方法，包括具有抗癌靶标的药物分子的基本对接，该目标的虚拟筛选带有小配体库，与选择性受体灵活性对接，活跃位点预测，并与明确的水合对接。整个协议将需要大约5个小时。
Computational docking can be used to predict bound conformations and free energies of binding for small molecule ligands to macromolecular targets. Docking is widely used for the study of biomolecular interactions and mechanisms, and is applied to structure-based drug design. The methods are fast enough to allow virtual screening of ligand libraries containing tens of thousands of compounds. This protocol covers the docking and virtual screening methods provided by the AutoDock suite of programs, including a basic docking of a drug molecule with an anticancer target, a virtual screen of this target with a small ligand library, docking with selective receptor flexibility, active site prediction, and docking with explicit hydration. The entire protocol will require approximately 5 hours.