Municoy, M. | Search bioRxiv

bioRxiv2025

Horus: Reproducible Workflow Manager for Biomolecular Modelling

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.

bioinformatics↗

bioRxiv2022

Prediction Of The Impact Of Genetic Variability On Drug Sensitivity For Clinically Relevant EGFR Mutations

Mutations in the kinase domain of the Epidermal Growth Factor Receptor (EGFR) can be drivers of cancer and also trigger drug resistance in patients under chemotherapy treatment based on kinase inhibitors use. A priori knowledge of the impact of EGFR variants on drug sensitivity would help to optimize chemotherapy and to design new drugs effective against resistant variants. To this end, we have explored a variety of in silico methods, from sequence-based to state-of-the-art atomistic simulations. We did not find any sequence signal that can provide clues on when a drug-related mutation appears and what will be the impact in drug activity. Low-level simulation methods provide limited qualitative information on regions where mutations are likely to produce alterations in drug activity and can predict around 70% of the impact of mutations on drug efficiency. High-level simulations based on non-equilibrium alchemical free energy calculations show predictive power. The integration of these state-of-the-art methods in a workflow implementing an interface for parallel distribution of the calculations allows its automatic and high-throughput use, even for researchers with moderate experience in molecular simulations.

biochemistry↗