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How to perform virtual screening using Autodock Vina?

Dr. Muniba Faiza

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Virtual screening is used to identify small molecules that are most likely to bind to a target protein. There is various software available for virtual screening including GOLD [1] and GLIDE [2]. Autodock Vina [3] is a freely accessible software and provides good results can also be used for screening various ligands. Recently, Autodock Vina has provided plugins [4] to facilitate virtual screening. In previous articles, we have provided tutorials for the installation of Raccoon and Raccoon2 plugins on Ubuntu.

These plugins provide a graphical user interface and there is no need to prepare pdbqt files of protein and ligands. You can simply load your target protein and ligand pdb files. In this article, we will use a Perl script or a bash script to screen several ligands for a target protein.

Preparing input files

The docking procedure will be the same as mentioned in previous articles on site-specific docking and blind docking. (Video tutorials: site-specific docking and blind docking).

Prepare pdbqt files of the target protein and all ligands. You can also use OpenBabel software to convert them from sdf into pdbqt format. If you have downloaded smiles and want to convert them into 3D conformers then again use OpenBabel for that. For more details, read this article. Save them into the same directory.

Downloading scripts

For Ubuntu/Linux, download the following files from our Bitbucket account of Bioinformatics-Review or my personal account MunibaFaiza:

Perl script (vina_vs_linux.pl) and bash script (vina_vs.sh).

If you are using Perl script, then list the names of prepared pdbqt files of ligands in a text file.

If you are using the bash script, save the ligands pdbqt files as “ligand_name.pdbqt”, where the name could be any letter. For example, “ligand_3.pdbqt” or “ligand_hydrocl.pdbqt”, and so on.

Further, the configuration file will remain the same as mentioned in previous articles except for the second line, i.e., “Ligand = ligand.pdbqt”.  You can download the configuration file from here (change the coordinates as per your grid dimensions).

For Windows, download the following file from here or here:

Perl script (vina_vs_win.pl).

Running Vina for virtual screening

On Ubuntu:

Open the terminal (Ctrl+Alt+T) and type the following command:

$ perl vina_vs_linux.pl

It will prompt for the name of a file containing all the names of ligands. Enter the name of the file and continue.

or

$ ./vina_vs.sh

On Windows:

Open command prompt (type cmd in the search tab) and navigate to the folder where you have kept all files including vina.exe. Type the following command:

>perl vina_vs_win.pl

It will also prompt for the name of the file containing all the names of ligands. Enter the name of the file and continue.

or

> bash vina_vs.sh

Make sure you have already installed and added Vina in your path on Ubuntu. If not, then follow this tutorial.


References

  1. Jones, G., Willett, P., Glen, R. C., Leach, A. R., & Taylor, R. (1997). Development and validation of a genetic algorithm for flexible docking. Journal of molecular biology267(3), 727-748.
  2. Friesner, R. A., Banks, J. L., Murphy, R. B., Halgren, T. A., Klicic, J. J., Mainz, D. T., … & Shaw, D. E. (2004). Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy. Journal of medicinal chemistry47(7), 1739-1749.
  3. Trott, O., & Olson, A. J. (2010). AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. Journal of computational chemistry31(2), 455-461.
  4. Forli, S., Huey, R., Pique, M. E., Sanner, M. F., Goodsell, D. S., & Olson, A. J. (2016). Computational protein-ligand docking and virtual drug screening with the AutoDock suite. Nature Protocols, 11(5), 905-919.

Dr. Muniba is a Bioinformatician based in New Delhi, India. She has completed her PhD in Bioinformatics from South China University of Technology, Guangzhou, China. She has cutting edge knowledge of bioinformatics tools, algorithms, and drug designing. When she is not reading she is found enjoying with the family. Know more about Muniba

Docking

[Tutorial] Performing docking using DockingPie plugin in PyMOL.

Dr. Muniba Faiza

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[Tutorial] Performing docking using DockingPie plugin in PyMOL.

DockingPie [1] is a PyMOL plugin to perform computational docking within PyMOL [2]. In this article, we will perform simple docking using DockingPie1.2.

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Docking

How to install the DockingPie plugin on PyMOL?

Dr. Muniba Faiza

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How to install DockingPie plugin on PyMOL?

DockingPie [1] is a plugin of PyMOL [2] made to fulfill the purpose of docking within the PyMOL interface. This plugin will allow you to dock using four different algorithms, namely, Vina, RxDock, SMINA, and ADFR. It will also allow you to perform flexible docking. Though the installation procedure is the same for all OSs, in this article, we are installing this plugin on Ubuntu (Linux).

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Docking

[Tutorial] Installing Pyrx on Windows.

Dr. Muniba Faiza

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[Tutorial] Installing Pyrx on Windows.

Pyrx [1] is another virtual screening software that also offers to perform docking using Autodock Vina. In this article, we will install Pyrx on Windows. (more…)

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Docking

How to install Autodock4 on Ubuntu?

Dr. Muniba Faiza

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How to install Autodock4 on Ubuntu?

Autodock suite is used for docking small molecules [1]. Recently, Autodock-GPU [2] is developed to accelerate the docking process. Its installation is described in this article. In this tutorial, we will install Autodock 4.2.6 on Ubuntu.

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Docking

What values are considered as good or bad in computational docking?

Dr. Muniba Faiza

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After performing computational docking, a question that comes to mind most is “what docking score is considered good or bad”. In this article, we will discuss this in detail. (more…)

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Bioinformatics Programming

How to sort binding affinities based on a cutoff using vs_analysis.py script?

Dr. Muniba Faiza

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How to sort binding affinities based on a cutoff using vs_analysis.py script?

Previously, we have provided a Python script (vs_analysis.py) to analyze the virtual screening (VS) results of Autodock Vina. Now, we have updated this script to sort binding affinities based on user inputted cutoff value. (more…)

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Docking

Virtual Screening using Autodock Vina: Frequently Asked Questions & Answers for Starters

Dr. Muniba Faiza

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Virtual Screening using Autodock Vina: Virtual Screening: Frequently Asked Questions & Answers for Starters

Virtual Screening (VS) is one of the important techniques in bioinformatics. It can be easily performed using Autodock Vina. We have provided detailed articles on this topic. In this article, we are trying to answer some FAQs for beginners. (more…)

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Docking

[Tutorial] How to perform docking of zinc metalloproteins using Autodock Vina?

Dr. Muniba Faiza

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[Tutorial] How to perform docking of zinc metalloproteins using Autodock Vina?

Proteins containing zinc atoms are docked in a different way than that of the normal simple proteins. Zinc atoms must be considered by a force field during the docking process. In this article, we are going to dock zinc metalloprotein with a ligand using Autodock Vina [1]. (more…)

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Docking

How to generate config file for docking using Autodock Tools?

Dr. Muniba Faiza

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How to generate config file for docking using Autodock Tools?

A configuration file is one of the required files for docking using Autodock Vina. In this article, we are going to generate a config file using Autodock Tools GUI [1]. (more…)

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Docking

How to install Autodock on Ubuntu (Linux) with CUDA GPU support?

Dr. Muniba Faiza

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How to install Autodock on Ubuntu (Linux) with CUDA GPU support?

Autodock [1] is most widely used for docking. To accelerate the docking process, especially, during virtual screening, Autodock-GPU [2] provides great help. In this article, we are going to install Autodock-GPU on Ubuntu. (more…)

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Docking

Autodock Vina: Uses & Applications

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Autodock Vina: Uses & Applications

Autodock Vina [1] is one of the most widely used bioinformatics software for computational docking. For beginners and those who are new to the field of bioinformatics, such software may appear confusing without having an initial idea of what this software actually used for. In this article, we have discussed some of the primary uses and applications of Autodock Vina software. (more…)

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Docking

How to perform virtual screening using Pyrx?

Dr. Muniba Faiza

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How to perform virtual screening using Pyrx?

Pyrx is a bioinformatics tool to perform virtual screening [1]. We previously provided an article on performing simple protein-ligand site-specific docking using Pyrx. In this article, we are going to perform virtual screening using Pyrx. (more…)

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Docking

How to perform metal ion-protein docking using idock?

Dr. Muniba Faiza

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How to perform metal ion-protein docking using idock?

Previously, we provided a tutorial on the installation of idock on Ubuntu (Linux). In this article, we are going to demonstrate the docking of a metal ion (such as Zn, Mg, Fe, etc.,) with a protein using idock. (more…)

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Docking

How to install idock on Ubuntu?

Dr. Muniba Faiza

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How to install idock on Ubuntu?

idock [1] is a multithreaded software based on Autodock Vina. It is a virtual screening tool for flexible ligand docking. It also supports 27 different chemical elements including zinc, magnesium, iron, calcium, etc. In this article, we are going to install idock on Ubuntu. (more…)

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Docking

How to analyze HADDOCK results using Pymol script generated from PRODIGY?

Dr. Muniba Faiza

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How to analyze HADDOCK results using Pymol script generated from PRODIGY?

In one of our previously published articles, we demonstrated protein-protein docking using HADDOCK2.4 [1]. In this article, we are going to demonstrate the HADDOCK results analysis using a Pymol script generated from the PRODIGY server [2]. (more…)

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Docking

Installing PatchDock on Ubuntu (Linux)

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Installing PatchDock on Ubuntu (Linux)

PatchDock is a docking algorithm that is based on the shape complementarity principle [1,2]. It performs molecular docking of any two types of molecules including proteins, DNA, drugs, and peptides. In this article, we are going to install PatchDock on Ubuntu (Linux). (more…)

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Docking

Protein-protein docking using HADDOCK2.4 web server

Dr. Muniba Faiza

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Protein-protein docking using HADDOCK2.4 web server

HADDOCK2.4 web server (https://bianca.science.uu.nl/haddock2.4/) [1] is used for protein-protein docking and their modeling. Not only proteins, but it can also process peptides, small molecules, and nucleic acids. In this article, we are going to perform protein-protein docking. (more…)

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Docking

How to perform site-specific docking using Pyrx?

Dr. Muniba Faiza

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How to perform site-specific docking using Pyrx?

Pyrx [1] is a virtual screening software that allows the docking of multiple ligands with a target protein. Previously, we provided an article on the installation of Pyrx in Ubuntu. In this article, we are going to perform protein-ligand docking using Pyrx. (more…)

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Software

How to install sdsorter on Ubuntu (Linux)?

Dr. Muniba Faiza

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How to install sdsorter on Ubuntu (Linux)?

sdsorter is a tool that helps in the easy manipulation of SDF files. It takes a single file as input and also provides a single output file. In this article, we are going to install sdsorter on Ubuntu (Linux). (more…)

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Docking

Video Tutorial: How to use vs_analysis Python script for virtual screening result analysis of Autodock Vina?

Dr. Muniba Faiza

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How to use vs_analysis python script for virtual screening result analysis of Autodock Vina

This is a demonstration video of our previously mentioned Python script (vs_analysis.py) for virtual screening results analysis of Autodock Vina. (more…)

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