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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