BVST(Batch Virtual Screening Tool) is a Perl-based pipline developed for high-throughput molecular docking and ranking of protein–molecule interactions.
1.Please make sure that the ligand file name is not too long.
2.Prepare yourself's protein pdbqt and Grid box file
3.Please pay attention to the placement rules of folders.
4.Please put all the lig files (mol2 or sdf formula) in the same doc, and named lig_file.
5.Before you run this program, you should copy your data in a safe path.
6.Make sure OpenBabel,R,Perl is installed.
7.The Linux version of Vina is compiled in the Centos 7 system. If you encounter an error in Vina on Linux, please recompile.
OpenBabel Website : OpenBabel
sudo dnf install openbabel -yor
sudo apt install openbabel -yVina compilation reference : Vina recompile
R Website: R
install.packages(c("ggplot2","tidyverse"))perl /path/to/BVST/bin/run.pl --help
Usage:
perl run.pl [options]
options:
--path = Enter the folder path where the files is located
--out_prefix = Output path of the results default: out
-h = prints this messageperl /path/to/BVST/bin/run.pl --path /path/to/files #the default out_prefix is out under the /path/to/filesor
perl /path/to/BVST/bin/run.pl --path /path/to/files --out_prefix /path/to/output Mol_old_name Molname Target Energy
Quercetin der Quercetin_der ESR1 -8.3
ZINC105741014 ZINC105741014 MAPK14 -7.9