Clustering Data
1650 compounds tested for monoamine oxidase (MAO) inhibition (Abbott)
activity 0 1 2 3
frequency 1360 115 87 88
Binary small structural features
- 157 MACCS-like keys coded in Daylight SMARTS queries
- Each key weighted by the MACCS weight
- Key Vector … 10 0 0 4 0 9 …