Tools

Virtual Screening Workflow

Overview

This is the first release of the Virtual Screening Workflow, providing a workflow for structure-based virtual screening with integrated ligand preparation, docking, and post-docking analysis tools.

Included Tools

This release includes three standalone software tools designed to support different stages of the virtual screening workflow:

• QueryDB
  A compound library filtering tool for selecting molecules based on physicochemical properties, SMARTS-defined functional groups, and substructure queries.

• LeConf
  A ligand preparation tool for generating 3D conformers with ring tautomer enumeration and dominant protonation state assignment.

• LePose
  A post-docking analysis tool for filtering and prioritizing docking poses based on protein–ligand interactions, ligand torsional geometries, and scoring components.

Requirements

• Linux environment
• Ubuntu 18.04 LTS or later
• Command-line environment

Third-Party Software

These tools include third-party open-source components, including RDKit, NumPy, Python runtime components, and other supporting libraries.

The corresponding license texts are provided in THIRD_PARTY_LICENSES.txt.