Ringtail

A tool for handling results from virtual screening of molecules

Ringtail is an open-source lightweight and highly customizable Python package used to organize, filter, and visualize docking data from virtual screening. Ringtail reads collections of virtual screening results in form of Docking Log File (DLG) from AutoDock-GPU, or docking result strings or PDBQT from AutoDock-Vina, and inserts them into an SQLite database. It then allows for the filtering of results with numerous pre-defined filtering options, generation of a simple result scatterplot, export of molecule SDFs, and export of CSVs of result data. Result file parsing is parallelized across the user’s CPU (or a chosen number) to greatly enhance efficieny of the database writing.

Ringtail comes with a user-friendly command line tool for straight-forward usage, as well as an extensive API for more advanced use in e.g., scripting.

Ringtail is developed by the Forli lab at the Center for Computational Structural Biology (CCSB) at Scripps Research.

Important

This publication in JCIM describes the original design, implementation, and features of Ringtail:

Ringtail: A Python Tool for Efficient Management and Storage of Virtual Screening Results. Althea T. Hansel-Harris, Diogo Santos-Martins, Niccolò Bruciaferri, Andreas F. Tillack, Matthew Holcomb, and Stefano Forli. Journal of Chemical Information and Modeling 2023 63 (7), 1858-1864. DOI: 10.1021/acs.jcim.3c00166

If using Ringtail in your work, please cite this publication.

Ringtail offers a wealth of database creation and filtering options. The different sections linked below will describe each option in detail. To get started, first follow the instructions to install Ringtail, then navigate to Getting started with Ringtail for a quick overview of the basic usage of Ringtail from the command line. For more advanced and customizable use, learn how to use the Ringtail API.