Target X Floes
This package provides floes for predicting all kinds of pockets (cryptic and noncryptic) using enhanced sampling molecular dynamics simulations.
- Introduction
- Tutorials
- Target X Floes - Documentation
- Automated Target X Workflow with Probe Occupancy Analysis
- Calculate Normal Modes
- Combined Probe Binding Site Analysis
- Continue a Normal-Mode-Guided Weighted Ensemble MD Simulation
- Dynamic Probe Binding Analysis
- Exposon Analysis
- Ligandable Medoids Extraction
- Perform Weighted Ensemble MD Analysis
- Probe Occupancy Analysis
- Run a Normal-Mode-Guided Weighted Ensemble MD Simulation
- Solvate and Equilibrate Target Protein
- Target X Floes Release Notes
- Bibliography