S19 / Pharmaceuticals and biotechnology
Compound selection when laboratory tests are expensive
A discovery team must choose which compounds to test next under a limited assay budget. Evaluate whether uncertainty-aware selection finds active compounds more efficiently than random screening or choosing the largest predicted activity.
Planned topic
Proposed design & source
Molecular representations; uncertainty estimation; active learning
Choose a well-populated ChEMBL target and a compatible endpoint. Harmonize units, assay types and duplicate compound measurements before defining the label. Compare molecular-fingerprint models with one graph-based challenger. Run retrospective active-learning rounds by revealing withheld assay labels only after a selection.
Evaluation: Use scaffold-separated and, when feasible, publication-time holdouts. Compare random, greedy and uncertainty/diversity acquisition under identical label budgets. Report hit rate, enrichment, calibration and chemical diversity; repeat acquisition trials with multiple seeds.
Boundary: This is retrospective selection within a measured compound pool. It does not establish clinical efficacy, safety, prospective laboratory hit rates or discovery of a new drug.