A

Six features in the radar plot were used to estimate DILI score. Highest score is one and the lowest zero. Coefficients for each features were estimated by logistic regression through 3-fold cross validation. Coefficients of each features were as follows:

Features	Coefficients
ALogP	-0.64
in silico	-2.44
HepaRG (3D)	-0.06
Nrf2 (HepG2)	0.76
Zebrafish (embryo)	-0.53
Daphnia (imm.)	-0.36
Intercepts	1.03

A This label is taken from DILIrank DB, developed by US FDA. Most-DILI means there are high chance of DILI occuerences, and No-DILI means that there were no-evidence of causing DILI.

A The similarity index is calculated based on atom-pair fingerprint (FP) implemented in RDKit. It measures structural similarity between two molecules. The similarity index is high if the molecular structures are highly similar and low if the molecules were structurally different. The range of similarity index is from zero (i.e., totally different), to one (i.e., almost identical).

A

Please cite the following article: Shin HK, Kang M-G, Park D, Park T and Yoon S (2020) Development of Prediction Models for Drug-Induced Cholestasis, Cirrhosis, Hepatitis, and Steatosis Based on Drug and Drug Metabolite Structures. Front. Pharmacol. 11:67. doi: 10.3389/fphar.2020.00067

A

• All values on the radar plot was normalized by min-max feature scaling
• ALogP:  ALogP was calculated from PaDEL
  • PaDEL website: http://www.yapcwsoft.com/dd/padeldescriptor/
  • ALogP reference: https://doi.org/10.1002/jcc.540070419
• in silico: Sum of outcomes from statistical models and rule-based model
• Bench mark dose (BMD) was calculated from dose-response data from each assays. Minus log base 10 was applied to all BMD values.
  
  • HepaRG (3D): HepaRG 3D cytotoxicity assay treated with each chemical for 5 days.
  • Nrf2 (HepG2): nrf2 activation data measured from HepG2 reporter cell line.
  • Zebrafish (embryo): zebrafish embryo viability assay.
  • Daphnia (imm.): daphnia magna immobilization test.

A

Search by compound name or CAS number.

 

Check the structure and click the result.

• If structure is not identical, you need to check the name or CAS number.

 

In the search result, there is information about identifiers

You can check the SMILES code for the compound.

A You can find JSME tutorial here: https://youtu.be/bJ4wjuPcVIg