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Welcome to target and activity prediction server for small molecules . Currently, we support prediction for 17 target classes and 6000+ proteins. Please input your compound in SMILES format and select one or more targets to begin.

Input a single SMILES: < Show an example >

I want to: Type manually Draw the molecule Upload a file of SMILES (max. 20 SMILES)

Target class:
All
Anticoagulant Beta secretase Bromodomain Carbonic anhydrase Estrogen Hydrolase Isomerase Kinase Ligase Peroxisome Transferase
Diabetes HCV Helicobacter pylori HIV Influenza Tuberculosis

Optional:
Docking and binding similarity analysis (Depending on the number of hits, this calculation may take hours to complete; alternatively, select only interested hits in the result page to perform this analysis)

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If you have used LigTMap for your work, please cite:

Faraz Shaikh, Hio Kuan Tai, Nirali Desai, Shirley W. I. Siu.* LigTMap: Ligand and structure-based target identification and activity prediction for small molecular compounds. Journal of Cheminformatics 13, 44 (2021). https://doi.org/10.1186/s13321-021-00523-1

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**The server is under regular maintenance, new job submission is not accepted. Sorry for any inconvenience caused.**

The server is under regular maintenance, new job submission is not accepted. Sorry for any inconvenience caused.