Convert MD Analysis results to Cluster-Centric Dataset [Utility]
Category Paths
Follow one of these paths in the Orion user interface, to find the floe.
Product-based/Molecular Dynamics
Role-based/Computational Chemist
Role-based/Medicinal Chemist
Task-based/Molecular Dynamics
Task-based/Affinity Prediction
Solution-based/Hit to Lead/Affinity Prediction/STMD
Solution-based/Small Molecule Lead-opt/Affinity
Description
Purpose:
This Floe postprocesses a dataset from protein-ligand MD analysis to convert it into a cluster-centric dataset suitable to be used as input to other Floes.
Method Recommendations/Requirements:
Input is an output dataset from a protein-ligand MD analysis Floe: * Short Trajectory MD with Analysis * Analyze Protein-Ligand MD
Limitations
The resulting cluster-centric dataset is not intrinsically ordered by ligand, but this can be done in the spreadsheet of the Analyze page.
Expertise Level:
Regular
Compute Resource:
Minimal
Keywords:
Utility
Related Floes:
Analyze Protein-Ligand MD [MDAnalysis]
Short Trajectory MD with Analysis [MDPrep] [MD]
The results datasets output from the protein-ligand MD analysis Floes is ligand-centric, containing cluster information inside. To be able to select specific clusters to carry forward as input to another Floe, this ligand centric dataset must be converted by this Floe into a cluster-centric dataset.
Promoted Parameters
Title in user interface (promoted name)
Optional parameters (promoted names)