下面的工作需要事先安装好ADFR software suite和Meeko,安装方法可参考贴文《AutoDock Vina 1.2.2使用教程(1)——基础Docking篇》。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...
将1fpu_receptor.pdbqt文件用AutoDockTools读取,依次点击“Grid”→“Macromolecule”→“Choose”→“1fpu_receptor”→“Select Molecule”;然后依次点击“Grid”→“Grid Box”,在对话框中通过调节滚轮来调整Grid Box的大小和位置,一般选择晶体原配体的位置,如果不能肯定原配体的位置,可以将未处理的pdb文件重新导入到...
AutoDock Vina provides faster docking predictions, while Attracting Cavities offers more accurate results. Ligands can be imported in various ways, including as files, SMILES notation or molecular sketches. Targets can be imported as PDB files or identified by their PDB ID. In addition, advanced ...
设置对接盒子，即定义配体在蛋白口袋中的搜索空间。对于Vina力场和AD4力场，可通过AutoDockTools设置对接盒子参数：将2x72_fix.pdbqt文件用AutoDockTools读取，依次点击“Grid”→“Macromolecule”→“Choose”→"2x72_fix"→“Select Molecule”；然后依次点击“Grid”→“Grid Box”，通过调节滚轮调整Grid...
AutoDock Vina作为scripps小组研发的新一代免费的分子对接软件。Vina与传统的AutoDock相比,具有快速、准确的特点。目前最新版本1.1.2。 (咨询特价)的优惠套餐包含两大部分(基础班+进阶班): 一、Vina分子对接基础班(688) 视频教程(共3GB,71分钟) 1)分子对接软件安装视频教程(521MB,10分钟); ...
AutoDock Vina作为scripps小组研发的新一代免费的分子对接软件。Vina与传统的AutoDock相比,具有快速、准确的特点。目前最新版本1.1.2。 (咨询特价)的优惠套餐包含两大部分(基础班+进阶班): 一、Vina分子对接基础班(688) 视频教程(共3GB,71分钟) 1)分子对接软件安装视频教程(521MB,10分钟); ...
AMDock: a versatile graphical tool for assisting molecular docking with Autodock Vina and Autodock4. Biol Direct 15, 12 (2020). https://doi.org/10.1186/s13062-020-00267-2 INSTALL -unzip the *.zip file -execute ./install.sh and follow instructions If ./install.sh is not running, ...
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking drug-designpharmacophoremolecular-dockingautodock-vinawater-dockingwatvina UpdatedJan 14, 2025 Jupyter Notebook RyanZR/labodock ...
Here, we present the latest version of SwissDock, in which EADock DSS has been replaced by two state-of-the-art docking programs, i.e. Attracting Cavities and AutoDock Vina. AutoDock Vina provides faster docking predictions, while Attracting Cavities offers more accurate results. Ligands can ...
AMDock (Assisted Molecular Docking) is a user-friendly graphical tool to assist in the docking of protein-ligand complexes using Autodock Vina and AutoDock4, including the option of using the Autodock4Zn force field for metalloproteins. AMDock integrates several external programs (Open Babel, PD...