Model Data
| Training Set: | = |
NCI_1 | NCI Dataset 80 x CA & 300 x CI |
| Model Type: | = | Additive |
| Descriptors: | = | 2D_3_Point |
| Number of compounds used in model | = | 380 |
| Number of active compounds | = | 80 |
| Number of inactive compounds | = | 300 |
| Number of Fragments | = | 17976 |
| Proposed Minimal Score | = | 105.281 | Validation Set: NCI_2 |
This model has been validated:
Occurence of Model Features
| Average Weight of Model Features
|
Top 10 fragments:
| Name | ID | Weight | Chi2 | Actives | Inactives | Total |
|---|
| HD 3 RA 8 HP 8 | 0 | 5.416 | 74.232 | 20 | 0 | 20 |
| RA 8 HP 3 HP 8 C=4 | 1 | 5.311 | 65.958 | 18 | 0 | 18 |
| RA 7 HP -101 HP 8 C=4 | 2 | 5.254 | 61.856 | 17 | 0 | 17 |
| RA 7 HP -102 HP 8 C=4 | 3 | 5.254 | 61.856 | 17 | 0 | 17 |
| RA 7 HP 2 HP 8 | 4 | 5.254 | 61.856 | 17 | 0 | 17 |
| HA 0 AA 8 HP 8 C=4 | 5 | 5.254 | 61.856 | 17 | 0 | 17 |
| RA 7 HP 3 HP 8 | 6 | 5.254 | 61.856 | 17 | 0 | 17 |
| RA 7 HP -103 HP 8 C=4 | 7 | 5.193 | 57.777 | 16 | 0 | 16 |
| HA 3 HP 6 HP 8 C=2 | 8 | 5.193 | 57.777 | 16 | 0 | 16 |
| HA 6 HD 6 AA 5 | 9 | 5.193 | 57.777 | 16 | 0 | 16 |
Least 10 fragments:
| Name | ID | Weight | Chi2 | Actives | Inactives | Total |
|---|
| HA 7 HA 0 RA 7 | 17966 | -4.143 | 4.663 | 0 | 21 | 21 |
| HA -105 Ba 4 AA 2 | 17967 | -4.143 | 4.663 | 0 | 21 | 21 |
| HA 8 Hal 4 AA -107 C=2 | 17968 | -4.143 | 4.663 | 0 | 21 | 21 |
| HA 0 Ba 7 AA 7 | 17969 | -4.190 | 4.955 | 0 | 22 | 22 |
| Ba -105 AA 1 AA 4 | 17970 | -4.190 | 4.955 | 0 | 22 | 22 |
| Hal 4 AA -107 AA 8 | 17971 | -4.234 | 5.250 | 0 | 23 | 23 |
| HA 2 HD 4 AA 2 | 17972 | -4.277 | 5.546 | 0 | 24 | 24 |
| Hal 1 AA 8 AA 8 | 17973 | -4.317 | 5.845 | 0 | 25 | 25 |
| Ba -105 AA 1 AA 5 | 17974 | -4.357 | 6.145 | 0 | 26 | 26 |
| HA 0 Ba 5 AA 5 | 17975 | -4.500 | 7.365 | 0 | 30 | 30 |
You may download the model data as EXCEL file
Page Owner: Alberto Gobbi