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ELSIE_​vs_​HuSSPRED_​3D1

Level 2: Assay selection - All (maximization and repeat insult) - Maximization only - Repeat insult only Select only: - MLLP Value - MLLP Bin - MLLP Sub - MLLP border - MSPE Value - MSPE Bin - MSPE Sub - MSPE Border - WOE Value - WOE bin - WOE sub - WOE border - Overall GHS - Overall GHS is more tricky, refer to "5.26 planned models" document and OECD annex 4 to come up with a good threshold. Level 1: Dataset - DSA05 - DSA1+ - Consensus Level 3: Modeling rules - Continuous - Regulatory - Comprehensive *Refer to the document, "5.26 planned models with Judy comments" for more information on setting these thresholds. Chemical Curation Chemical Curation LOAD NCATS DATA DSA05 Remove irrelevant compounds Remove irrelevant columns Join the datasets by CAS Binary rdkit + vernalis nodes Node 4016 Node 4044 v. 8 win Node 4136 Losing 4 compounds somwhere HPPT Database Node 4154 Node 4161 HPPT Database Add QSAR Ready Smiles Add QSAR Ready column v. 8 win rdkit + vernalis nodes Node 18394 Node 18395 Node 18396 Node 18397 Node 18399 Binary Node 18402 Node 18463 Node 18464 Node 18465 FN FP Node 18468 Node 18469 TP TN Node 18472 S4 S2 Node 18484 Node 18485 Node 18486 Node 18487 Node 18488 Node 18489 Node 18490 Node 18492 Node 18493 Node 18494 Node 18495 Node 18496 Fetch Inchikey from casrn Node 18581 Node 18582 Node 18583 Node 18584 Node 18585 S2 Fetch Inchikey from casrn Node 18588 Node 18589 Node 18590 Excel Reader Column Filter Column Filter Joiner Preparation Molecule Cleaning Column Resorter Column Filter Remove duplicates After processing Preparation Excel Reader Assay Selection RowID Selection of WOE Call Nominal Row Filter - Remove Non-Numerical (Keep 1 and NC) Organizing Dataset (Outcome to 0 and 1, renaming columns, renaming WOE to Outcome) Excel Reader Column Filter Joiner Remove duplicates Molecule Cleaning Molecule Type Cast MolConverter RowID Joiner Column Renamer Preparation Column Filter Column Resorter Rule Engine Rule Engine Row Filter Row Filter Rule Engine Rule Engine Row Filter Row Filter Excel Reader Excel Reader Excel Reader RowID RowID Row Filter Column Filter Joiner Column Filter Missing Value Column Renamer Scorer Number to String Column Resorter Excel Writer Metanode Missing Value Column Renamer Column Filter Column Filter Missing Value Excel Reader Metanode Column Renamer Row Filter RowID Level 2: Assay selection - All (maximization and repeat insult) - Maximization only - Repeat insult only Select only: - MLLP Value - MLLP Bin - MLLP Sub - MLLP border - MSPE Value - MSPE Bin - MSPE Sub - MSPE Border - WOE Value - WOE bin - WOE sub - WOE border - Overall GHS - Overall GHS is more tricky, refer to "5.26 planned models" document and OECD annex 4 to come up with a good threshold. Level 1: Dataset - DSA05 - DSA1+ - Consensus Level 3: Modeling rules - Continuous - Regulatory - Comprehensive *Refer to the document, "5.26 planned models with Judy comments" for more information on setting these thresholds. Chemical Curation Chemical Curation LOAD NCATS DATA DSA05 Remove irrelevant compounds Remove irrelevant columns Join the datasets by CAS Binary rdkit + vernalis nodes Node 4016 Node 4044 v. 8 win Node 4136 Losing 4 compounds somwhere HPPT Database Node 4154 Node 4161 HPPT Database Add QSAR Ready Smiles Add QSAR Ready column v. 8 win rdkit + vernalis nodes Node 18394 Node 18395 Node 18396 Node 18397 Node 18399 Binary Node 18402 Node 18463 Node 18464 Node 18465 FN FP Node 18468 Node 18469 TP TN Node 18472 S4 S2 Node 18484 Node 18485 Node 18486 Node 18487 Node 18488 Node 18489 Node 18490 Node 18492 Node 18493 Node 18494 Node 18495 Node 18496 Fetch Inchikey from casrn Node 18581 Node 18582 Node 18583 Node 18584 Node 18585 S2 Fetch Inchikey from casrn Node 18588 Node 18589 Node 18590 Excel Reader Column Filter Column Filter Joiner Preparation Molecule Cleaning Column Resorter Column Filter Remove duplicates After processing Preparation Excel Reader Assay Selection RowID Selection of WOE Call Nominal Row Filter - Remove Non-Numerical (Keep 1 and NC) Organizing Dataset (Outcome to 0 and 1, renaming columns, renaming WOE to Outcome) Excel Reader Column Filter Joiner Remove duplicates Molecule Cleaning Molecule Type Cast MolConverter RowID Joiner Column Renamer Preparation Column Filter Column Resorter Rule Engine Rule Engine Row Filter Row Filter Rule Engine Rule Engine Row Filter Row Filter Excel Reader Excel Reader Excel Reader RowID RowID Row Filter Column Filter Joiner Column Filter Missing Value Column Renamer Scorer Number to String Column Resorter Excel Writer Metanode Missing Value Column Renamer Column Filter Column Filter Missing Value Excel Reader Metanode Column Renamer Row Filter RowID

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Created by: ricat
Created at: 2024-12-10
On NodePit since: 2025-11-25
Last update: 2026-11-10
Created with KNIME version: v5.4.3

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