BenchmarkPteridine reductase 1

PTR1

A reductase target originating from a parasite, often used as a benchmark task for molecular property prediction and interpretability evaluation.

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Oct 22

Using integrated gradients attribution, the fragment model achieves a hit rate of 3.2 times the random level in recovering known pharmacophores on the PTR1 target.

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Using integrated gradients attribution, the fragment model achieves a hit rate of 3.2 times the random level in recovering known pharmacophores on the PTR1 target.

50%

Source Articles

Fragment-Level Graph Encoding: A New Approach to Interpretability in Molecular Property PredictionOct 22