PocketDock/CITATION.cff at main · gozsari/PocketDock · GitHub

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cff-version: 1.2.0
message: "If you use PocketDock in your research, please cite it as below."
title: "PocketDock: Automated Molecular Docking Pipeline"
doi: 10.5281/zenodo.20316456
abstract: >-
  A web-based molecular docking platform that predicts druggable binding pockets
  with P2Rank, docks ligands with AutoDock Vina, and ranks results using a
  combined score of pocket probability and binding affinity. PocketDock supports
  batch ligand screening, ensemble receptor docking via normal-mode analysis or
  short OpenMM molecular-dynamics simulations, ADMET property prediction with
  RDKit, geometric protein–ligand interaction analysis, optional OpenMM pose
  refinement, and approximate MM-GBSA rescoring. Results are presented through
  interactive 3Dmol.js visualization and a REST API. The asynchronous pipeline
  is built on Django, Celery, and Redis.
type: software
authors:
  - given-names: Gökhan
    family-names: ÖZSARI
    email: gokhan.ozsari@chalmers.se
    affiliation: Chalmers University of Technology
repository-code: "https://github.com/gozsari/PocketDock"
url: "https://pocketdock.readthedocs.io/"
version: "1.0.0"
date-released: "2026-05-20"
license: MIT
identifiers:
  - type: doi
    value: 10.5281/zenodo.20316456
    description: Concept DOI (all versions)

keywords:
  - molecular-docking
  - autodock-vina
  - p2rank
  - bioinformatics
  - drug-discovery
  - django
  - cheminformatics
  - virtual-screening
  - binding-pocket-prediction
  - ensemble-docking
  - admet
  - mm-gbsa
  - openmm
  - 3dmol
  - rdkit
  - interaction-analysis
  - batch-docking
  - rest-api
  - celery
  - docker