Workflows
What is a Workflow?Filters
Integrative Prediction Strategy (IPS) predicts brain gene expression from blood-derived features using pre-trained machine learning models. The workflow integrates multiple feature selection strategies (unsupervised and supervised) and evaluates model performance across cross-validation folds.
Workflow Steps:
- Load matched blood and brain gene expression data.
- Apply feature selection:
- Unsupervised feature selection (features selected without using the target brain gene)
- Supervised ...
Protein-protein Docking tutorial using HADDOCK with the BioExcel Building Blocks (biobb)
Based on the official HADDOCK3 Antibody-antigen modelling tutorial.
This tutorial aims to illustrate the process of protein-protein docking, step by step, using HADDOCK3 with the BioExcel Building Blocks library (biobb). The particular systems used in this tutorial are the Interleukin-1β (IL-1β) antigen (PDB ...
Protein-protein Docking tutorial using HADDOCK with the BioExcel Building Blocks (biobb)
Based on the official HADDOCK3 Antibody-antigen modelling tutorial.
This tutorial aims to illustrate the process of protein-protein docking, step by step, using HADDOCK3 with the BioExcel Building Blocks library (biobb). The particular systems used in this tutorial are the Interleukin-1β (IL-1β) antigen (PDB ...
Protein-protein Docking tutorial using HADDOCK with the BioExcel Building Blocks (biobb)
Based on the official HADDOCK3 Antibody-antigen modelling tutorial.
This tutorial aims to illustrate the process of protein-protein docking, step by step, using HADDOCK3 with the BioExcel Building Blocks library (biobb). The particular systems used in this tutorial are the Interleukin-1β (IL-1β) antigen (PDB ...
Protein MD Analysis tutorial using BioExcel Building Blocks (biobb)
This workflow computes a set of Quality Control (QC) analyses on top of an uploaded MD trajectory. QC analyses include positional divergence (RMSd), change of shape (Radius of Gyration), identification of flexible regions (atomic/residue fluctuations), and identification of different molecular conformations (trajectory clustering).
Copyright & Licensing
This software has been developed in the [MMB ...
Protein MD Analysis tutorial using BioExcel Building Blocks (biobb)
This workflow computes a set of Quality Control (QC) analyses on top of an uploaded MD trajectory. QC analyses include positional divergence (RMSd), change of shape (Radius of Gyration), identification of flexible regions (atomic/residue fluctuations), and identification of different molecular conformations (trajectory clustering).
Copyright & Licensing
This software has been developed in the [MMB ...
Mutations Protein MD Setup tutorial using BioExcel Building Blocks (biobb)
Based on the official GROMACS tutorial.
This tutorial aims to illustrate the process of setting up a simulation system containing a protein, step by step, using the BioExcel Building Blocks library (biobb). The particular example used is the Lysozyme protein (PDB code 1AKI).
Copyright & Licensing
This software has been developed in ...
Mutations Protein MD Setup tutorial using BioExcel Building Blocks (biobb)
Based on the official GROMACS tutorial.
This tutorial aims to illustrate the process of setting up a simulation system containing a protein, step by step, using the BioExcel Building Blocks library (biobb). The particular example used is the Lysozyme protein (PDB code 1AKI).
Copyright & Licensing
This software has been developed in ...
Mutations Protein MD Setup tutorial using BioExcel Building Blocks (biobb)
Based on the official GROMACS tutorial.
This tutorial aims to illustrate the process of setting up a simulation system containing a protein, step by step, using the BioExcel Building Blocks library (biobb). The particular example used is the Lysozyme protein (PDB code 1AKI).
Copyright & Licensing
This software has been developed in ...
Molecular Structure Checking using BioExcel Building Blocks (biobb)
This tutorial aims to illustrate the process of checking a molecular structure before using it as an input for a Molecular Dynamics simulation. The workflow uses the BioExcel Building Blocks library (biobb). The particular structure used is the crystal structure of human Adenylate Kinase 1A (AK1A), in complex with the AP5A inhibitor (PDB code 1Z83).
**Structure ...