Fig 2. Structural enrichment of genomic target predictions.

Predicted ranking (lower is better) of the highest-ranking known target for the 53 hits in our validation set with known target structures. Percentile rankings are shown following RF analysis (blue) and following structural re-ranking (orange). We note that docking and scoring macrocycles or covalent inhibitors is particularly challenging. Furthermore, scoring functions are destined to predict false positives, yet within the limited and orthogonal set of drug targets predicted by the genomic screening the scoring function used in our pipeline [36] shows significant enrichment.