Introduction
This is the first tutorial for VirtualFlow for Virtual Screening (VFVS).
Last updated
This is the first tutorial for VirtualFlow for Virtual Screening (VFVS).
Last updated
The goals of this tutorial are to demonstrate:
(in a preconfigured setting)
(in a preconfigured setting)
How VFVS is principally used:
This is a short tutorial, which only covers some of the basics.
The target structure in this tutorial is human glucokinase (GK), and the purpose of the screening is to find activating compounds (see also for background information). The structure used has PDB ID 4NO7 ().
The files in this tutorial come with two pre-configured docking scenarios:
All other docking parameters are the same for both docking programs.
The pre-configured docking box is shown below:
with exhaustiveness set to 8
with exhaustiveness set to 4
Details on how to prepare the docking input files for Autodock Vina-based programs can for example be found at .