David Healey

Defining the limits of plant chemical space: challenges and estimations

The paper estimates the size of plant chemical space using metabolomics and literature data, suggesting it may span millions of unique compounds, most of which remain unexplored.

On the correspondence between the transcriptomic response of a compound and its effects on its targets

The paper examines the relationship between compound-target interactions and their transcriptomic effects, finding limited correlation but potential for pathway-based analysis.

MS2Prop: A machine learning model that directly generates de novo predictions of drug-likeness of natural products from unannotated MS/MS spectra

MS2Prop predicts drug-likeness of natural products from unannotated MS/MS spectra without requiring chemical structure annotation.

Causal reasoning over knowledge graphs leveraging drug-perturbed and disease-specific transcriptomic signatures for drug discovery

RPath prioritizes drugs for diseases by analyzing causal paths in knowledge graphs using drug-perturbed and disease-specific transcriptomic signatures, outperforming existing methods.