ToxFromSmiles

BiLTM models predicting endocrine toxicity from SMILES strings

Brought to you by: prometheuslab

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Last Update: 2025-11-30

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This project aims at building XAI models for prediction of endocrine toxicity from SMILES strings alone, i.e. without the usage of explicit chemical descriptors.
We use CAPTUM for model visual interpretation in terms of molecular substructures.

Features

coded in python
database provided as csv tables
ipynb notebooks for demonstration

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2025-11-21

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