Anyone Can Dock: an online molecular docking tool for everyone
Year: 2026
Type: article
Abstract: Molecular docking predicts how small molecules bind to protein targets, but performing a docking calculation has traditionally required software installation, command-line scripting, and manual molecular preparation. Anyone Can Dock is a ready-to-use online platform developed to reduce the technical and procedural burden of conventional docking through three complementary interfaces. First, the Streamlit web application provides a simple four-step workflow: enter a protein, enter target ligands, click dock, and view the result. Second, the Google Colab notebook supports four docking engines, AutoDock Vina 1.2.7, VinaXB, GNINA 1.3, and Uni-Dock, enabling batch virtual screening, teaching, and method development. Third, Anyone Can Dock GPT provides conversational workflow guidance and docking-result interpretation through natural language interaction. These interfaces simplify common practical steps in docking workflows, including receptor preparation for metal-containing structures, chemically consistent pose export after PDBQT conversion, and built-in RMSD-based redocking assessment when a co-crystal reference ligand is available. The web platform is freely available at https://nyelidl.github.io/anyone-docking/.
Source: Journal of Cheminformatics
Authors: Kowit Hengphasatporn, Thanthapatra Bunchuay, Lian Duan, Yasuteru Shigeta
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $2,390
OpenAlex ID: W7214065004