本教程的涉及的文件均可以在官方程序包AutoDock-Vina-1.2.3.tar.gz中找到,具体路径为:/your/path/AutoDock-Vina-1.2.3/example/mulitple_ligands_docking/;而需要用到的Python脚本存放在/your/path/AutoDock-Vina-1.2.3/example/autodock_scripts。 1.蛋白质准备(Receptor preparation) 从PDB Bank中下载PDB ID为...
而AutoDock Vina的算法中可以将蛋白质中部分的残基设置为柔性,基于此条件下进行蛋白与配体间的柔性Docking。在本教程中,我们将以”FDA认证的抗癌药物Imatinib和残基Thr315设置为柔性的c-AbI蛋白对接 (PDB ID: 1FPU)“ 为例,介绍AutoDock Vina 1.2.2版本的柔性Docking操作。 准备工具 Autodock Vina 1.2.2、Chimera...
Autodock Vina 1.2.3、ADFR software suite、Meeko、AutoDockTool和Pymol 操作步骤 本教程以PDE蛋白与两种抑制剂 (PDB ID: 2X72) 对接为例，介绍Autodock Vina多配体Docking新功能。这两种抑制剂在蛋白中为立体异构体，只有R-构型能对接在特定口袋；而R-构型和S-构型均能在第二口袋中稳定结合。...
点击docking-macromolecule-set rigid filename选择pdbqt蛋白文件,点击docking-ligand-choose选择小分子点击接受。 点击docking-search parameters-genetic algorithm,弹出的窗口是对接参数,第一个选项对接次数建议设置50次以上,其他参数按照默认设置,然后点击Accept(图7)。 图7 设置对接参数 点击docking-docking parameters弹出...
SailVina重构增强版 gui docking autodock-vina Updated Apr 21, 2024 Python biocheming / watvina Star 53 Code Issues Pull requests implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking drug-design pharmacophore molecular-doc...
分子对接 DockingAutoDock Vina 1.1.2 教学视频 基础班+进阶班 永州,永州联首信息网价:798.00,永州联首信息网掌柜:0daydown,
分子对接 DockingAutoDock Vina 1.1.2 教学视频 基础班+进阶班 鄂州,鄂州设计联盟商城网价:798.00,鄂州设计联盟商城网掌柜:0daydown,
Autodock vina by PyRx software.Molecular docking has been widely employed as a fast and inexpensive technique in past decades, both in academic and industrial setting. In current situation molecular docking software is very useful. It's a need of society. That's why this review is focused on...
AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem 31: 455... O Trott,AJ Olson - 《Journal of Computational Chemistry》 被引量: 2081发表: 2009年 AutoDock Vina: improving the speed and accuracy of...
AutoDock Vina is arguably one of the fastest and most widely used open-source programs for molecular docking. However, compared to other programs in the AutoDock Suite, it lacks support for modeling specific features such as macrocycles or explicit water molecules. Here, we describe the implementa...