virtual-screening-workflow

Introduction

virtual-screening-workflow is a dflow project for virtual screening intergrating multi-stage docking, filter and optimization, rescore and MM/PB(GB)SA into one workflow. The workflow process is

Dependency

• GPU and CPU resources

  If you have your own cluster, you can use it, with a Slurm. If you don't, we strongly recommand you to have a Bohrium account and use machines in it.

• Argo Server

  You need to deploy an Argo Sever, a tutorial is here. If you have a bohrium account, you can use the bohrium workflow.

• Python >= 3.8

• dflow

  All you need is to run pip install pydflow

Usage

Looking at the config file, put the local path of receptor on receptor_file, the local path of ligands dir on ligands_dir, and pocket info in all center_x, center_y, center_z, size_x, size_y, size_z in all sub params. Finally, put your bohrium account username, password, project_id (create in bohrium) in bohrium_config.