DOCKSTRING
A Python package for easy molecular docking with a curated dataset and benchmark tasks for drug discovery.
What is DOCKSTRING?
dockstring is a Python package that simplifies molecular docking calculations for drug discovery research. It provides an easy-to-use interface for docking molecules from SMILES strings and includes a curated dataset with benchmark tasks to evaluate ligand design methods. The package helps researchers perform reproducible docking experiments and benchmark their algorithms against standardized tasks.
Computational chemists, bioinformaticians, and drug discovery researchers who need to perform molecular docking calculations and benchmark ligand design algorithms. It's particularly useful for those working on machine learning for drug discovery who require standardized evaluation metrics.
dockstring offers a streamlined Python interface for molecular docking combined with a carefully curated dataset, making it easier to perform reproducible docking experiments and benchmark ligand design methods. Unlike individual docking tools, it provides standardized benchmark tasks and pre-computed scores specifically designed for evaluating drug discovery algorithms.
Overview
A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.
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