DrugRep

Virtual Screening Server for Drug Repurposing

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Receptor-based Screen
Ligand-based Screen
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Ligand-based Screen example

Ligand-based Screen predicts the new function of old drugs by comparing the similarities between the user-selected drug library and the uploaded active compound.

Please enter query ligand:

Select a ligand file (mol2,mol,sdf format)

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Invalid file extension for file. Only "mol2" files are supported. Please choose a input ligand file Invalid file name for file. Please do not include spaces in the file name.

Select molecular library: ^instruction

Approved drug library Experimental drug library Traditional Chinese Medicine Compounds Binding with Human Proteins Your Library

Upload your library (sdf format, 3D conformation)

Remove

Invalid file extension for file. Only "sdf" files are supported. Please choose a input library file Invalid file name for file. Please do not include spaces in the file name.

Select method: ^instruction

Morgan Fingerprint FP2 FP4 FitDock Rigid-LS-align Flexi-LS-align LigMate

More parameters

Please enter the number of molecules to output after screening:

Default

Please enter a number smaller than 50

Please enter your email address: Your email will be used to receive the screening result. Mail may be sent to the trash can, please check it if the mail is missing.

Results are sent via email.
Registed users can also get access to their records from their accounts. Please register and log in.

Cao Lab Software

AbRSA
Cyscore
LigMate
CB-Dock2
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SICHUAN UNIVERSITY
College of Life Sciences
CGMA

Chemistry Databases

BindingDB
ChEMBL
DrugBank
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Protein Structure Databases

Protein Data Bank RCSB
PDBe
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