Adding PubChem molecular features to 13C NMR bins improves the authors' D1 antagonist classifier, but the headline TTR accuracy is a speculative extrapolation from a much smaller dataset.
An introduction to biological NMR spectroscopy
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Comparative analysis of computational approaches for predicting Transthyretin (TTR) transcription activators and human dopamine D1 receptor antagonists
Adding PubChem molecular features to 13C NMR bins improves the authors' D1 antagonist classifier, but the headline TTR accuracy is a speculative extrapolation from a much smaller dataset.