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Developed by the laboratories of Prof. Weiliang Zhu and Prof. Zhijian Xu
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Target Prediction
Reverse Docking
Ligand Similarity
Deep Learning
Results
Virtual Screening
Molecular Docking
Ligand Similarity
Deep Learning
Results
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Target Prediction Based on Ligand Similarity:
Step 1. To set job title
Job Title:
Step 2. To upload ligand file (.mol2|.mol|.sdf|.smi)
Molecule File:
|
Sample File 1
Step 3. To select ways of comparing
Similarity threshold:
The top five proteins will be exported if there is no compound that meets the similarity threshold.
Method of Similarity:
2D Similarity:
FP2 (fast)
FP4
MACCS
3D Similarity:
Rigid alignment
Flexible alignment