Best practices for chemical data curation and QSAR model ...

The QSAR models do not predict the majority of the
64 HTS ‘Hits’ as binders in agreement with
experimental study by Shoichet group
The average class number
2.1
2.0
1.9
1.8
1.7
1.6
1.5
1.4
1.3
1.2
1.1
1.0
0.9
5
20
0 20 40 60 80 100 120
No. of models in prediction
predicted as nonbinder
predicted as inhibitor
Z = 0.5; Accuracy = 20/25 = 0.8
The average class number
2.1
2.0
1.9
1.8
1.7
1.6
1.5
1.4
1.3
1.2
1.1
1.0
0.9
47
8
0 50 100 150 200 250 300 350
No. of models for prediction
Z = 3.0; Accuracy = 47/55 = 0.85
assigned as nonbinder
assigned as inhibitor
Babaoglu et al. J Med Chem. 2008 Apr 24;51(8):2502-11