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STEP-1: Evaluating physicochemical rule through systematic determination
STEP-2: Investigating toxicity alert from multiple perspectives
Preclinical Toxicity
STEP-3: Measuring binding affinity by dual-path analysis
Input protein sequences in fasta format
Filter molecules
Molecules with the top-ranked prediction scores (e.g., 10%) will be pick out.
Upload and Prepare Protein Structure
This step will clean up the structure, add hydrogen atoms, and build missing bonds.
Prepare Ligand Structure
ligands will be dockedThis step will convert ligand SMILES into 3D structures.
Define Grid Parameters
The center coordinates and the dimensions of the grid box will be derived from the original ligand.
You need to specify the center coordinates (as floats) and the dimensions (as integers) of the grid box.
Filter molecules
Molecules with the top-ranked prediction scores (e.g., 10%) will be pick out.
STEP-4: Assessing compound synthesizability by retro-route prediction
STEP-4: Assessing compound synthesizability by retro-route prediction
Process Completed!
The general workflow of druglikeFilter
druglikeFilter collectively measures the drug-likeness of compounds through four key steps: (1): physicochemical rule evaluated by systematic determination, (1) evaluating physicochemical rule through systematic determination, (2) investigating toxicity alert from multiple perspectives, (3) measuring binding affinity by dual-path analysis, and (4) assessing compound synthesizability by retro-route prediction.
General information about uploaded molecules
Number of success molecules
% molecules
Number of invalid molecules
% molecules
| Compound ID | Structure | Detail |
|---|
Drug-likeness rule
indicates the value is accept, while 
indicates rule violations
Molecules filtered
Steps compeleted
| Compound ID | Structure | Detail |
|---|
Molecules filtered
Steps compeleted
Binding affinity predicted based on protein sequence
| Compound ID | Structure | Score | Affinity Ranking |
|---|
Molecules filtered
Steps compeleted
Review Structure
| Chain | Residue Name | Residue Number |
|---|
Please pick out the original ligand ❗