Cerise
Cerise is a service for running CWL workflows on HPC resources. You add software, tool descriptions, and connection information, then your user runs workflows whenever they want.
Combining molecular simulation and eScience technologies
Drugs typically exert their effects by binding to proteins. Methods are therefore needed to predict protein-drug binding but efficiently doing so is difficult and requires computationally demanding techniques to appropriately account for the dynamics of the binding process, especially for many pharmaceutically relevant families of enzymes or other proteins.
Overcoming current challenges
This project aims for efficient prediction of protein-drug binding interactions by introducing and combining modelling and eScience technologies. For that purpose molecular simulation methods, algorithms, and efficient computing and data handling techniques will be combined to overcome current methodological challenges. A platform will be introduced that enables combination of such methodologies into eScience workflows for evaluating protein-drug binding in applied settings.
Software platform for discovery and optimization
In this project methodologies will be realized as a heterogeneous and HPC driven eScience platform. For future modelling efforts, handling of large sets of calibration data is crucial. These are available via direct collaborations with academic and industry partners, who have shown strong interest in our eScience and open-source approach. The platform will enable efficient molecular simulation workflows in applied and industrial setting, e.g. in the context of drug discovery and optimization for cancer or other therapy.
Fusible evolutionary deep neural network mixture learning from distributed data for robust medical...
Advancing our understanding of molecular mechanisms of health and disease
Scoring 3D protein-protein interaction models using deep learning
Identification and prioritization of cancer-causing structural variations in whole genomes
Deep learning algorithms for more accurate implants
Vast amounts of data to improve cancer treatment decisions
Sequence validation in the DNA barcoding project
Bringing concepts from distributed computing and bioinformatics to the field of computational...
Managing and exploiting growing data resources in chemical design
Cerise is a service for running CWL workflows on HPC resources. You add software, tool descriptions, and connection information, then your user runs workflows whenever they want.
A Python 3 library for talking to HPC clusters and supercomputers.
A tool to run molecular dynamics workflows.
Python library for YAML type inference, schema checking and syntactic sugar.