|
Origin of dataset
|
Probability of generating active molecule (× 10−6)
|
Probability of generating inactive molecule (× 10−6)
|
Active bias (fold change from Prior)
|
|---|
|
Active DRD2 chemical space relative to training data
|
In
|
All
|
In
|
All
|
In
|
All
|
|---|
|
Prior
|
10 (30)
|
10 (30)
|
5055 (604)
|
5957 (495)
|
0.002 (1)
|
0.002 (1)
|
|
Glide-Agent
|
11 (32)
|
63 (84)
|
422 (125)
|
917 (175)
|
0.025 (12.5)
|
0.069 (40.6)
|
|
SVM-Agent
|
34 (72)
|
79 (72)
|
256 (124)
|
486 (168)
|
0.130 (64.9)
|
0.163 (95.7)
|
- The reported probability values are the mean (and standard deviation) across ten samples of 10,000 de novo molecules drawn from the model. The Glide- and SVM-Agent have a similar probability of recovering known active molecules, therefore the SVM-Agent bias towards generating active molecules over inactivate molecules is mostly driven by the lower probability of generating inactive molecules
