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Skin_​Sensitization_​Curation_​1

HuSSPred - Human Skin Sensitization Data - WES HMA

DSA05

PreS/MD Curation - GPMT

Level 2: Assay selection- All (maximization and repeat insult)- Maximization only- Repeat insult only

Select only:
- WES BIN


Level 1: Dataset - DSA05- DSA1+- Consensus

Level 3: Binary Only

  • removes n/a

Chemical Curation

Chemical Curation

LOAD PRESSMD DATA

STopTox SS Dataset - LLNA

Chemical Curation

SARA-ICE - E. Reinke: LLNA

Binarized according to OECD 429

EC3 present = positive / sensitizer

no EC3 = negative / non-sensitizer (also annotated as >100.0 or max dose)

Data Curation Template:

SARA-ICE - E. Reinke: DPRA

https://doi.org/10.1016/j.crtox.2024.100205

OECD 442C Threshold:

  • Both Cys/Lys peptides present → use mean-depletion cut-off >6.38% mean depletion threshold = active

  • Only Cys: if Cys% Depletion > 13.89% = Active

Data Curation Template:

SARA-ICE - E. Reinke: Keratinosens

OECD 442D

Test chemicals are considered positive in the KeratinoSens™ if they induce a statistically significant induction of the luciferase activity above a given threshold (i.e. > 1.5 fold or 50% increase), below a defined concentration which does not significantly affect cell viability (i.e. below 1000 M and at a concentration at which the cellular viability is above 70%)

Check cases where max dose = EC3

Data Curation Template:

Verify thresholds correct

SARA-ICE - E. Reinke: HMT

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Data Curation Template:

HuSSPred - Human Skin Sensitization Data - WES HRIPT

DSA05

Level 2: Assay selection- All (maximization and repeat insult)- Maximization only- Repeat insult only

Select only:
- WES BIN


Level 1: Dataset - DSA05- DSA1+- Consensus

Level 3: Binary Only

  • removes n/a

Chemical Curation

SARA-ICE - E. Reinke: HRIPT

.

Data Curation Template:

SARA-ICE - E. Reinke: H-Clat

OECD TG 442E -

Data Curation Template:

Investigate Tresholds

SARA-ICE - E. Reinke: U-SENS

Data Curation Template:

Investigate Threhsolds

After processing
Remove irrelevant columns
Column Filter
v. 8 win
Remove duplicates
Remove irrelevant compounds
Column Filter
HPPT Database
Excel Reader
DSA05
Excel Reader
Preparation
Rule Engine
rdkit + vernalis nodes
Molecule Cleaning
Join the datasets by CAS
Joiner
rdkit + vernalis nodes
Molecule Cleaning
Column Filter
Column Renamer
Binary
Preparation
Molecule Type Cast
MolConverter
RowID
Column Resorter
All_Chemicals
Excel Reader
v. 8 win
Remove duplicates
Rule Engine
STopTox SS
Excel Reader
Assay Selection
Column Filter
Assay Selection
Preparation
Row Filter
After processing
RowID
PRESSMD
Excel Reader
Column Filter
DSA05
Excel Reader
Fetch SMILES from InchiKey
Metanode
Fetch SMILES from InchiKey
Metanode
Remove irrelevant compounds
Column Filter
Remove irrelevant columns
Column Filter
Join the datasets by CAS
Joiner
HRIPT SARA-iCE
Excel Reader
Add QSAR Ready Smiles
Column Filter
HPPT Database
Excel Reader
Column Filter
Assay Selection
rdkit + vernalis nodes
Molecule Cleaning
v. 8 win
Remove duplicates
Fetch Inchikey from casrn
Metanode
Add QSAR Ready column
Joiner
Binarize
Rule Engine
Binary
Preparation
Nominal Row Filter - Remove Non-Numerical (Keep 1 and NC)
Selection of WOE Call
RowID
After processing
v. 8 win
Remove duplicates
Column Renamer
Binarize according to thresholds
Rule Engine
RowID
h-clat
Excel Reader
MolConverter
After processing
Preparation
Binary
Preparation
rdkit + vernalis nodes
Molecule Cleaning
Column Renamer
Fetch Inchikey from casrn
Metanode
Assay Selection
Molecule Type Cast
rdkit + vernalis nodes
Molecule Cleaning
v. 8 win
Remove duplicates
v. 8 win
Remove duplicates
After processing
Preparation
After processing
After processing
Column Filter
v. 8 win
Remove duplicates
rdkit + vernalis nodes
Molecule Cleaning
v. 8 win
Remove duplicates
Fetch Inchikey from casrn
Metanode
inchikey 14
String Manipulation
Binarize according to thresholds
Rule Engine
Column Filter
v. 8 win
Remove duplicates
rdkit + vernalis nodes
Molecule Cleaning
Preparation
Preparation
Binary
Preparation
u-senz
Excel Reader
Rule Engine
Rule Engine
Rule Engine
Fetch SMILES from CASRN
Metanode
Rule Engine
rdkit + vernalis nodes
Molecule Cleaning
Column Filter
HRIPT SARA-iCE
Excel Reader
After processing
LLNA SARA-iCE
Excel Reader
Column Renamer
Binarize
Rule Engine
SARA-ICE-ALL ENDPOINTS
Excel Reader
Column Filter
Column Filter
rdkit + vernalis nodes
Molecule Cleaning
Preparation
Column Filter
Fetch SMILES from InchiKeyRemove molecules w/ no URL
Metanode
Fetch SMILES from InchiKeyRemove molecules w/ no URL
Metanode
Organizing Dataset (Outcome to 0 and 1, renaming columns, renaming WOE to Outcome)
Column Filter
Fetch Inchikey from casrn
Metanode
Rule Engine
v. 8 win
Remove duplicates
HPPT Database
Excel Reader
Add QSAR Ready Smiles
Column Filter
Preparation
rdkit + vernalis nodes
Molecule Cleaning
LLNA SARA-iCE
Excel Reader
Fetch Inchikey from casrn
Metanode
Column Renamer
After processing
Fetch SMILES from CASRN
Metanode
Preparation
Fetch Inchikey from casrn
Metanode
Selection of WOE Call
RowID
Organizing Dataset (Outcome to 0 and 1, renaming columns, renaming WOE to Outcome)
Column Filter
Column Resorter
Nominal Row Filter - Remove Non-Numerical (Keep 1 and NC)
Fetch SMILES from CASRN
Metanode
Binarize according to thresholds
Rule Engine
KERAT
Excel Reader
Binarize according to thresholds
Rule Engine
HPPT Database
Excel Reader
Binary
Preparation
Add QSAR Ready column
Joiner
rdkit + vernalis nodes
Molecule Cleaning
v. 8 win
Remove duplicates
Fetch Inchikey from casrn
Metanode
Binary
Preparation
Column Renamer
Binarize
Rule Engine
MeanDep
Math Formula

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