Hit to Lead Portal
3DMolecular
H2L Portal
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Protein-Ligand Docking
Step 1: Upload Proteins
Upload Protein PDB file
*
Step 2: Upload Drug (only use one of the two options)
Upload Drug SDF file
*
Or
PubChem Codes
*
Step 4: Customise Protein-Ligand Docking Options
Select Docking programs
Site Search
*
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Fpocket
P2RANK
Edge finding plus
Consensus of site finding methods
Docking Options
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PSOVina2
Smina
Optimisation of ChemPLP
Mixed physics and chemistry docking
Force field docking
Rescoring Options
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Smina
Optimisation of ChemPLP
Knowledge based scoring
Force field docking
Consensus of empirical functions
Or Select Preset options
Integrated docking+rscoring
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Consensus of docking methods
(optional) Post Processing options
Post-Processing
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Machine learning parameters from ensemble of docking methods
Number of Proteins:
Number of Ligands:
Total Dockings:
Final Price: £
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