Table 3 Percentage of instances in the test set predicted using Morgan2-based and rv-QAFFP-based models showing an Absolute Error in Prediction (AEP) meeting the cut-off values indicated in the header
From: QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction
Dataset | AEP Morgan2 and AEP rv-QAFFP 440 ≤ 0.5 | AEP Morgan2 and AEP rv-QAFFP 440 ≤ 1.0 | AEP Morgan2 ≥ 1.0 and AEP rv-QAFFP 440 ≤ ≤0.5 | AEP Morgan2 ≤ 0.5 and AEP rv-QAFFP 440 ≤ ≥ 1.0 | AEP Morgan2 ≥2.0 and AEP rv-QAFFP 440 ≤ ≤ 1.0 | AEP Morgan2 ≤ 1.0 and AEP rv-QAFFP 440 ≤ ≥ 2.0 | AEP Morgan2 ≥ 3.0 and AEP rv-QAFFP 440 ≤≤ 1.0 | AEP Morgan2 ≤ 1.0 and AEP rv-QAFFP 440 ≤ ≥ 3.0 |
|---|---|---|---|---|---|---|---|---|
A2780 | 49.2 | 81.1 | 0.7 | 1.4 | 0.1 | 0.3 | 0.0 | 0.0 |
CCRF-CEM | 46.3 | 78.1 | 0.5 | 1.7 | 0.1 | 0.2 | 0.0 | 0.0 |
DU-145 | 52.4 | 83 | 0.4 | 1.4 | 0.1 | 0 | 0 | 0 |
HCT-116 | 47.2 | 81.3 | 0.3 | 2.3 | 0 | 0.2 | 0 | 0 |
HCT-15 | 40.2 | 74.7 | 1 | 3.8 | 0.2 | 0.3 | 0 | 0 |
HeLa | 49.9 | 83.1 | 0.5 | 1.8 | 0.1 | 0.2 | 0 | 0 |
HepG2 | 56.6 | 86.2 | 0.4 | 2.3 | 0.1 | 0.5 | 0 | 0.1 |
HL-60 | 47.9 | 80.9 | 0.4 | 2.4 | 0 | 0.4 | 0 | 0 |
HT-29 | 49.2 | 80.9 | 0.5 | 1.6 | 0 | 0.1 | 0 | 0 |
K562 | 44.7 | 79.5 | 0.5 | 2.6 | 0 | 0.2 | 0 | 0 |
KB | 40.1 | 74.6 | 0.6 | 3.1 | 0.1 | 0.5 | 0 | 0.1 |
L1210 | 42.6 | 76.4 | 0.5 | 2.4 | 0.1 | 0.2 | 0 | 0 |
LoVo | 49.3 | 79.8 | 0.6 | 1.7 | 0 | 0.1 | 0 | 0 |
MCF7 | 50.1 | 82.8 | 0.4 | 2.8 | 0.1 | 0.4 | 0 | 0.1 |
MDA-MB-231 | 53.7 | 84.9 | 0.3 | 1.3 | 0 | 0.1 | 0 | 0 |
NCI-H460 | 43.6 | 75.6 | 0.9 | 3.1 | 0.1 | 0.5 | 0 | 0.2 |
PC-3 | 53.6 | 85.1 | 0.4 | 1.6 | 0 | 0.1 | 0 | 0 |
SK-OV-3 | 40.6 | 73.7 | 0.7 | 4.1 | 0.1 | 0.4 | 0 | 0.1 |