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Step 1: Search for the ER activity of a chemical:

  • Enter the chemical name or...
  • Sketch the chemical structure using the JME chemical editor provided
Then press the start prediction button.

Step 2: Select the chemical for prediction

A list of chemicals in the database similar to the search query will be displayed. Click on "Run prediction for this compound" for the chemical of interest.

Step 3: Review the results

A set of predictions for the query compound and similar ones with reported binding data will be displayed. 
The results for the query compound will include
  • Predicted Pkd based on the APF model (ESR1_apf)
  • Predicted Pkd based on the fingerprint model (ESR1_pkdpred)
Compounds similar to the query with reported ER binding data will be displayed along with the following information.

CHEMBL_KI

KI reported in ChEMBL database

CMPD_CHEMBLID

ChEMBL database ID number

DSSTox_CID

DSSTox database ID number

ESR1_pkd

Mean pkd

ESR1_pkderror

Standard deviation of pkd

ESR1_pkdpred

Predicted Pkd

ESR1_pkdpred_rms

Standard deviation of the prediction

KIERBL_KI

KI reported in KIERBL

NCTRER_RBA

Relative binding affinity

PUBMED_ID

PubMed ID

SYNONYMS

Chemical name synonyms

mol

Smiles string of the molecule