Data set | hERG | antiTB | Mutagenicity |
---|
Source | PKKB [32] | Prathipati et al. [2] | Jeroen et al. [35] |
#Compounds | 806 | 3,779 | 4,337 |
Diversity | 0.90 | 0.90 | 0.93 |
Class | blocker/non-blocker | active/inactive | mutagen/non-mutagen |
- Note: The diversity of each dataset is the average distance of all molecules and is calculated based on ECFP_6 by using Pipeline Pilot. The distance is defined as (1- similarity) for every pair of molecules based on the specified fingerprint.