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Table 1 Average AUC on hold out data and percentage of experiments after applying our stopping rule. The average AUC obtained on held out data using 80 % of the data for training. Random sampling of the training data [24] is compared with sampling the training data by active learning (AL) and sampling by pre-clustering of the drugs. Furthermore, the average AUC obtained by training with only the listed percentage of experiments obtained by applying the stopping rule is provided. The percentage of experiments can be halved by using the proposed stopping rule

From: Deciding when to stop: efficient experimentation to learn to predict drug-target interactions

 

Goenen results

Pre-clustering

AL

With stopping rule

 

Dataset

AUC (%)

AUC (%)

AUC (%)

AUC(%)

experiments (%)

NR

82.4

84.0

93.6

81.7

52.9

GPCR

85.7

86.4

90.6

81.6

39.3

IC

79.9

85.3

86.8

83.8

44.2

Enz

83.2

85.8

90.3

77.8

29.7