Introduction
This is the first tutorial for VirtualFlow for Virtual Screening 2.0 (VFVS 2.0).
Last updated
This is the first tutorial for VirtualFlow for Virtual Screening 2.0 (VFVS 2.0).
Last updated
VFVS is one of the modules of VirtualFlow, dedicated to carrying out the virtual screening procedures.
This tutorial will demonstrate the following:
This tutorial covers the basic functionality of VFVS 2.0. Further information regarding specific aspects of VFVS can be found in the .
The target structure in this tutorial is human glucokinase (GK), and the purpose of the screening is to find activating compounds (see for background information). The structure used has the following protein data bank identification (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 1
with exhaustiveness set to 1
Details on how to prepare the docking input files for Autodock Vina-based programs can for example be found at .