Random Versus Rational Design for Global Diversity

2 Random versus Rational Design for Global Diversity 

As it was previously shown that MACCS substructure keys outperform UNITY and Daylight 2D fingerprints [46], the IC93 database was investigated using an implementa- 

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. 

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