PDT , selective

Figure 13.7. Percent biological classes covered from the IC93 database versus subset sizes for selection using 2D fingerprints and maximum dissimilarity selection (Unity2D), theoretical random selections (Ran domjheo) and different implementations of the PDT selection method (PDT orig, PDT cul80, etc.).

Only 15% of all IC93 classes were covered using a subset with 60 compounds, while a subset with 460 members only represents 49 % of all biological classes. In contrast, the 2D fingerprint subset represents all classes, while even the random selection covers 87.8%. It was unexpected to find that 3D PDT selections always show lower coverage rates than a random selection. 

---