ballaxy

ballaxy integrates the BALL framework with the Galaxy workflow system to enable computational workflows for molecular modeling and structure-based analyses in structural bioinformatics.

Key Features:

• Integration with BALL framework: Leverages BALL's molecular data structures and algorithms for structural bioinformatics computations.
• Galaxy workflow integration: Implements BALL-based tools as Galaxy workflow components to enable chaining and automation of structural-analysis tasks.
• Integration with BALLView: Interfaces BALLView with Galaxy to enable molecular modeling and model manipulation within workflows.
• Modular design: Comprises three components: minor modifications to Galaxy, a collection of structural-bioinformatics tools, and integration layers connecting BALL and BALLView.
• License: Distributed under the GPL license.

Scientific Applications:

• Molecular modeling workflows: Enables construction and execution of end-to-end molecular modeling workflows using BALL tools within Galaxy.
• Structure-based drug design: Supports development and evaluation of protein-ligand complexes and structure-based design workflows.
• Protein-ligand interaction analysis: Facilitates analysis of binding modes and interaction patterns using BALL-derived algorithms.

Methodology:

Integration is implemented via minor modifications to Galaxy, packaging a collection of BALL-based structural-bioinformatics tools, and interfacing BALLView with Galaxy.