Table 4.
GenRA predictive performance for clusters. The table shows the clusters (rows) for which the GenRA performance improved for systemic, developmental, reproductive effects and cholinesterase inhibition (columns). The performance is reported using coefficient of determination (R2) followed by number of analogues (k), similarity threshold (s) and number of chemicals in the cluster for the endpoint category (n). The final row shows the mean ± standard deviation of R2 values for each endpoint category.
| Cluster | Systemic effect | Developmental effect | Reproductive effect | Cholinesterase inhibition |
|---|---|---|---|---|
| 0 | 0.75 (k=19,s=0.10,n=3) | |||
| 1 | 0.64 (k=2,s=0.30,n=4) | 0.31 (k=2,s=0.05,n=10) | ||
| 3 | 0.84 (k=1,s=0.05,n=2) | |||
| 4 | 1.00 (k=1,s=0.30,n=2) | |||
| 5 | 0.88 (k=3,s=0.45,n=2) | 0.28 (k=7,s=0.05,n=7) | ||
| 6 | 0.84 (k=5,s=0.05,n=3) | 0.69 (k=3,s=0.15,n=3) | ||
| 7 | 0.73 (k=1,s=0.70,n=6) | 0.95 (k=1,s=0.65,n=4) | 0.76 (k=7,s=0.20,n=2) | |
| 10 | 0.92 (k=3,s=0.35,n=2) | 0.77 (k=3,s=0.25,n=2) | 0.94 (k=2,s=0.05,n=3) | |
| 16 | 0.41 (k=3,s=0.20,n=3) | |||
| 18 | 0.56 (k=2,s=0.05,n=3) | |||
| 19 | 0.76 (k=1,s=0.35,n=3) | 0.50 (k=5,s=0.05,n=2) | ||
| 20 | 0.43 (k=13,s=0.05,n=4) | |||
| 21 | 0.44 (k=1,s=0.40,n=5) | |||
| 24 | 0.38 (k=3,s=0.05,n=5) | |||
| 25 | 0.86 (k=2,s=0.05,n=9) | 0.97 (k=12,s=0.15,n=2) | 0.86 (k=1,s=0.05,n=2) | |
| 28 | 0.62 (k=3,s=0.30,n=2) | |||
| 31 | 0.48 (k=3,s=0.40,n=2) | 0.24 (k=13,s=0.20,n=3) | 0.77 (k=5,s=0.20,n=6) | 0.52 (k=9,s=0.05,n=2) |
| 35 | 0.84 (k=4,s=0.35,n=18) | 0.98 (k=6,s=0.40,n=2) | 0.87 (k=4,s=0.30,n=2) | 0.85 (k=1,s=0.35,n=8) |
| 37 | 0.34 (k=3,s=0.05,n=2) | |||
| 53 | 0.91 (k=19,s=0.15,n=3) | |||
| 55 | 0.68 (k=1,s=0.90,n=2) | 0.73 (k=1,s=0.30,n=7) | 0.54 (k=4,s=0.25,n=5) | 0.98 (k=8,s=0.05,n=3) |
| 56 | 0.73 (k=1,s=0.05,n=4) | |||
| 58 | 0.72 (k=13,s=0.05,n=2) | |||
| 59 | 0.48 (k=6,s=0.20,n=4) | 0.37 (k=19,s=0.15,n=2) | ||
| 60 | 0.33 (k=11,s=0.05,n=2) | |||
| 63 | 0.84 (k=1,s=0.05,n=2) | |||
| 67 | 0.33 (k=14,s=0.15,n=6) | |||
| 75 | 0.34 (k=10,s=0.15,n=4) | 0.78 (k=9,s=0.15,n=4) | ||
| 76 | 0.76 (k=3,s=0.55,n=2) | 0.86 (k=2,s=0.20,n=3) | ||
| 77 | 0.67 (k=1,s=0.05,n=7) | 0.60 (k=2,s=0.20,n=4) | 0.62 (k=3,s=0.05,n=3) | |
| 78 | 0.34 (k=2,s=0.40,n=2) | |||
| 79 | 0.38 (k=1,s=0.05,n=7) | 0.54 (k=1,s=0.05,n=3) | ||
| 85 | 0.79 (k=2,s=0.25,n=2) | |||
| 86 | 0.95 (k=2,s=0.25,n=2) | 0.96 (k=7,s=0.05,n=2) | ||
| 96 | 0.65 (k=16,s=0.20,n=6) | |||
| 97 | 0.65 (k=15,s=0.15,n=4) | 0.50 (k=10,s=0.15,n=2) | 0.88 (k=3,s=0.15,n=2) | |
| Summary | 0.73 ± 0.16 | 0.66 ± 0.22 | 0.60 ± 0.24 | 0.79 ± 0.20 |