Horus: Reproducible Workflow Manager for Biomolecular Modelling

Abstract

Horus is a versatile, multi-platform reproducible-workflow management system designed for biomolecular modelling and computational life sciences. Available as both a desktop application and a web-based service, Horus offers researchers an intuitive graphical interface alongside a robust Python API, democratising the creation, execution, and management of complex scientific workflows. Its modular architecture uses individual blocks that can be easily customised and extended, allowing for an integration with diverse computational tools and resources. Horus supports remote execution via SSH to efficiently dispatch tasks to high-performance computing clusters in remote machines. The platform also features integrated 3D and 2D molecular visualizers for interactive structure analysis, which enhances the interpretability of simulation results. Its design emphasises reproducibility, scalability, and user-friendliness, positioning Horus as a valuable tool to advance research in structural bioinformatics and related fields.