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This website allows you to perform ligand-based virtual screening of several libraries of small molecules. using different approaches.

If you use this web tool, please, cite the following paper: Zoete, V., Daina, A., Bovigny, C., & Michielin, O. SwissSimilarity: A Web Tool for Low to Ultra High Throughput Ligand-Based Virtual Screening., J. Chem. Inf. Model., 2016, 56(8), 1399-1404.
Choose a reference small molecule
Paste a SMILES in this box, or draw the reference molecule

Choose a method and a library to screen
Choose a library of small molecules to screen and the screening methods in the list below.
Perform the screening

(Provide a SMILES before submitting)


#
Combined
FP2 fingerprints
Electroshape
Spectrophores
Shape-IT
Align-IT
Drugs
Approved
1'516
Experimental
4'788
Investigational
504
Withdrawn
161
Nutraceuticals
78
Illicit
169
Bioactive compounds
Ligands from the PDB
19'500
ChEMBL (activity<10µM)
177'000
ChEBI
27'950
Kinase inhibitors (ChEMBL)
53'800
GPCR Ligands (ChEMBL)
140'300
GPCR Ligands (GLASS)
290'700
HMDB
39'060
Commercially available
Zinc Drug-Like
10'639'400
Zinc Lead-Like
4'328'000
Zinc Fragment-Like
705'300
AldrichCPR
214'000
Asinex
693'000
AsisChem
241'000
ChemBridge
1'022'000
ChemDiv
1'746'000
Enamine
2'661'000
InnovaPharm
367'000
Maybridge
54'300
Otava
376'000
Selleckchem
1'900
Sigma-Aldrich
65'000
SPECS
326'000
TimTec
249'000
Vitas
1'733'000
Virtual libraries
By click chemistry from Sigma Aldrich library
285'000'000