Welcome to systemsDock Web Site

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systemsDock is a web server for network pharmacology-based prediction and analysis, which applies high-precision docking simulation and molecular pathway map to comprehensively characterize the ligand selectivity and to illustrate how a ligand acts on a complex molecular network. Features include:

- Demonstration & Software Requirements
- Click to automatically load sample data and results.
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STEP 1  
Specify the proteins and binding sites, by way of:
  • Protein Name,gene symbols or PDBID.
  • Upload a molecular pathway map in SBML format.
STEP 2  
Prepare small molecules for test, by way of:
  • Upload a structure file in formats of 2D/3D SDF, Mol2 or SMILES (max: 5 compounds)
  • Draw it on-line.
STEP 3  
Run docking simulation
  • Combining machine learning system for docking simulation(details).
STEP 4  
Simulation result and Map inspection
  • Retrieve the docking results.
  • Inspect the results in incorporating with a molecular pathway map (in SBML format).