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C3D_​AI_​project_​2026

ML classifier(depending on FPs)
7. Ligand-based screening: machine learning
Dataset filtered & formatted bybioactivity and SMILES Note: Database query can be slow.
1. Data acquisition from ChEMBL
Check pIC50 distribution
Histogram
ML classifier(depending on descriptors)
7. Ligand-based screening: machine learning
MoleculeCast
GSk3-betaCHEMBL262
Input target ChEMBL ID
Calculate properties
RDKit Descriptor Calculation

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Created by: ismail
Created at: 2026-01-09
On NodePit since: 2026-01-11
Last update: 2026-01-11
Created with KNIME version: v5.9.0

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