Data and Code from "Structure-based prediction of Ras-effector binding affinities and design of 'branchegetic' interface mutations"

<p>Data, data generation and data analysis for manuscript &quot;Structure-based prediction of Ras-effector binding affinities and design of &lsquo;branchegetic&rsquo; interface mutations&quot;, currently available as a preprint <a href="https://doi.org/10.1101/2022.09.04.506480">here</a>.</p> <p>Contains the following directories:</p> <ul> <li>01_models: Contains all scripts for model generation and selection, as well as some of the generated and selected models. <ul> <li>01_inputs: The different inputs for the homology modelling pipeline. This includes AlphaFold single and complex templates, PDB templates and sequence alignments.</li> <li>02_validation: Model generation and initial selection for validation models, based on AF2 single models and PDB complex models.</li> <li>03_production1: Model generation and initial selection for Ras effector complexes, based on AF2 single models and PDB complex models.</li> <li>04_production2: Model generation and initial selection for Ras effector complexes, based on AF2 single models and AF2 complex models.</li> <li>05_selection_optics: Code and analysis for selection by unsupervised learning using OPTICS.</li> </ul> </li> <li>02_selected_models: The three representative models selected for each complex.</li> <li>03_affinity_prediction: Contains code and data for the prediction of binding affinities for Ras effector complexes.</li> <li>04_branch_pruning: Contains code and data for branch pruning analysis.</li> <li>05_systems_analysis: Contains code and data for the analysis of Ras effector systems based on affinities derived from affinity prediction and branch pruning analysis.</li> <li>06_visualization: Information on where in the raw data the panels for the figures in the manuscript can be found.</li> </ul>