TargetSearch: An Integrative Cross-Database Web Service for Drug Discovery, Drug Repurposing, and Drug Safety Research


3D searches are performed using OpenEye software and toolkits.

Algorithm:

3D FastROCS
2D Fingerprints 

Input:

Query molecule: :

Target Database:

Database # of Molecules
Last update
ChEMBL23 1727112 5/1/2017
FDA-Approved 2162 7/6/2017
DrugBank-All 8752 1/23/2018
DrugCentral 3965 1/30/2018
eMolecules 17074118 9/30/2016
HMDB 41943 10/30/2016
LINCS_L1000 41847 6/20/2018
MolPort 6800897 10/14/2016
NCI-2016 284176 1/6/2016
NCI-Diversity-Set 1605 11/14/2017
PDB 24579 12/25/2016
SureChEMBL 14344657 1/17/2018
ZINC15 12100459 1/22/2018

PolyPharmacology Output:

Show ChEMBL Target Prediction Model Data
Show ChEMBL Activity Data
Show human drug targets only
Exclude hits without bioactivity data (Note: filtering is done after max count)

Output Options:

Do not include cross-database data
Use Compact Table Format
Include SMILES
Include Activities
Show 2D Molecular Depiction
Show p-Values (May take several minutes.)
Show File Download Link.

Max Output Count
Tantimoto Cutoff  | Sort by:
Bioactivity Cutoff (uM)


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