Components for Haddock3 analysis
CO
React components used by analyse command of haddock3 and haddock3 web application.
Updated 2 months ago
2
HADDOCK Worldwide user map, https://bianca.science.uu.nl/user_map
Computational structural biology has provided valuable insights to many research fields into the complex and intricate network of interactions between macromolecules. Our software HADDOCK (https://www.bonvinlab.org/software/) is contributing to shedding light on those interactions, being used by 50000 + users worldwide, including pharma companies, via command-line or webserver. There are two main limitations that hamper further development and efficient use of HADDOCK: 1) Its core protocol is a static workflow, which hinders its expansion and incorporation into custom pipelines; 2) Its operation mode is geared towards HTC (grid/local) resources, which prevents scaling to thousands of runs and efficient use of Cloud resources.
We address these limitations by having developed a customizable, interactive, HTC/Cloud(and HPC)-optimized and reusable Virtual Research Environment for Integrative Modelling of Biomolecular Complexes which consist of three main layers: A workflow builder/manager, an execution middleware, and an analysis, storage and sharing infrastructure. It stimulates the integration of third-party software.
By integrating all steps involved in studying biomolecular interactions, this VRE lowers the steep learning curve for researchers and students from different fields and contribute to reproducible research and FAIR sharing of data.