Reproducibility package for "Agreement and ranking stability across molecular docking workflows: a reproducibility case study in hepatocellular carcinoma"
Year: 2026
Type: dataset
Abstract: This repository contains the complete reproducibility package for the study "Agreement and ranking stability across molecular docking workflows: a reproducibility case study in hepatocellular carcinoma". It includes the receptor and ligand preparation scripts, prepared receptor and ligand PDBQT files, AutoDock Vina configuration files and random seeds for all three replicate runs, raw docking output and log files, best-scoring poses, the statistical analysis and figure-generation scripts, and the software-environment specification required to re-execute the analysis. Input structures were obtained from the RCSB Protein Data Bank (5JKG, 4FA6) and PubChem (CIDs 60823, 4091, 2662, 216239). See README for directory structure and execution instructions.
Author: Pınar, Abdulvahap
Language: English
Subfield: Drug Discovery
Domain: Life Sciences
Open Access status: green
OpenAlex ID: W7204477403