DOCK Blaster 2.0 - Automated Optimization of Docking Models using Retrospective Docking

02 August 2023, Version 2
This content is a preprint and has not undergone peer review at the time of posting.


Molecular docking is a widely used technique for leveraging protein structure in ligand discovery, but as a method, it remains difficult to utilize due to limitations that have not been adequately addressed. Despite some progress towards automation, docking still requires expert guidance, hindering its adoption by a broader range of investigators. To make docking more accessible, we have developed a new command-line utility called dockopt, which automates the creation, evaluation, and optimization of docking models prior to their deployment in large-scale prospective screens. dockopt outperforms our previous automated pipeline across all 43 targets in the DUDE-Z benchmark, and the generated models for 86% of targets demonstrate sufficient enrichment to warrant their use in prospective screens, with normalized LogAUC values of at least 15%. dockopt is available as part of the Python package pydock3 included in the UCSF DOCK 3.8 distribution, which is available for free to academic researchers at, and free for everyone upon registration at


molecular docking
virtual screening
ligand discovery

Supplementary materials

Supporting information for DOCK Blaster 2.0 - An Investigation of Automated Docking
S1. Online documentation about how to use DOCK Blaster 2.0 S2. Obtain, install, and configure DOCK 3.8 on your computer. S3. How to prepare a receptor and a ligand for docking. S4. How to prepare actives.tgz and decoys.tgz for `dockopt` S5. A Sample Directed Acyclic Graph (DAG) for a docking process.


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