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Predict binding-related effects (ADMET) using TDC models from Hugging Face

skills/tdc/SKILL.md

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# TDC – Binding Effect Prediction

Predict **binding-related effects** for small molecules using pre-trained models from [Therapeutics Data Commons (TDC)](https://huggingface.co/tdc/models) on Hugging Face. Uses SMILES as input and returns classification or scores.

## Overview

- **Blood–brain barrier (BBB):** Will the compound cross the BBB? (binary)
- **hERG blockade:** Cardiotoxicity risk – does it block hERG? (binary)
- **CYP3A4 inhibition:** Metabolism – does it inhibit CYP3A4? (binary)

Models: AttentiveFP (graph), CNN, or Morgan fingerprints. Same task, different architectures.

## Prerequisites