How r-akshai-kumar02/huntington-disease works
This repository documents an in-silico study of Juglans regia compounds against mutant huntingtin, rather than a conventional application. The documented workflow retrieves phytochemicals, screens their pharmacokinetic and toxicity properties, predicts pharmacodynamic activity, docks the passing compounds, and evaluates the Geranic acid complex with molecular dynamics. The tree exposes README files but no implementation source, so edges reflect only the workflow stated in the project description; paths for undocumented stages use their existing enclosing directories.
Main entry points: ADMET and Pass server ADMET and toxicity screening · Docking Comparative molecular docking · README.md Juglans regia compounds · Simulation Molecular dynamics simulation
Components 17
Compound screening
- ADMET and toxicity screening
Pharmacokinetics and Pharmacodynamics Result/ADMET and Pass server - PASS activity prediction
Pharmacokinetics and Pharmacodynamics Result/ADMET and Pass server - Six screened compounds
Pharmacokinetics and Pharmacodynamics Result/README.md
Structure evaluation
- Comparative molecular docking
Pharmacokinetics and Pharmacodynamics Result/ADMET and Pass server/Docking - Geranic acid interactions
Pharmacokinetics and Pharmacodynamics Result/ADMET and Pass server/Docking - Molecular dynamics simulation
Simulation - Complex stability assessment
Simulation/README.md
Study documentation
- Juglans regia compounds
README.md - Study findings
README.md
Other components
- Researcher
- BIMP database
- SwissADME
- ProTox-3.0
- PASS online server
- AutoDock Vina
- LibDock
- OpenMM
Connections 16
- Researcher → Juglans regia compounds: studies
- BIMP database → Juglans regia compounds: provides compounds
- Juglans regia compounds → ADMET and toxicity screening: screened for properties
- ADMET and toxicity screening → SwissADME: uses
- ADMET and toxicity screening → ProTox-3.0: uses
- Juglans regia compounds → PASS activity prediction: assessed for activity
- PASS activity prediction → PASS online server: uses
- ADMET and toxicity screening → Six screened compounds: selects six
- Six screened compounds → Comparative molecular docking: compared by docking
- Comparative molecular docking → AutoDock Vina: uses
- Comparative molecular docking → LibDock: uses
- Comparative molecular docking → Geranic acid interactions: identifies interactions
- Geranic acid interactions → Molecular dynamics simulation: evaluated by dynamics
- Molecular dynamics simulation → OpenMM: uses
- Molecular dynamics simulation → Complex stability assessment: assesses
- Complex stability assessment → Study findings: informs