Greasier is Better
Property BaselineRanks by lipophilicity (cLogP).
A property-based baseline that scores molecules by computed lipophilicity (cLogP via RDKit). Greasier compounds often bind more strongly through the hydrophobic effect, but this is undesirable in drug design.
Design Rationale
This baseline should specifically fail on LLE tasks, where lipophilicity is penalised. A model that can't beat this on LLE tasks is not learning specificity.
Evaluation Scores
Binary Classification
pointwiseAUPRC0.1779
Area under the precision-recall curve. More informative when class balance is skewed.
AUROC0.2687
Area under the ROC curve. Measures discrimination ability across all thresholds.
EF 1%0.0000
Enrichment factor at 1%. How many actives found in the top 1% vs random.
EF 5%0.0000
Enrichment factor at 5%. How many actives found in the top 5% vs random.
Pairwise Ordinal
pairwisePairwise Accuracy0.6301
Fraction of pairs correctly ordered by ordinal rank.
SAR Winner (LLE)
listwisemrr0.2178
top1_accuracy0.0042
SAR Winner (Ordinal)
listwisemrr0.5534
top1_accuracy0.2788