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Table 5 Predictive performance for different dissimilarity measures

From: Implementation of multiple-instance learning in drug activity prediction

Data set

Dissimilarity measure

Training set

Test set

  

Accuracy

MCC

Accuracy

MCC

I

Soergel

0.972

0.944

0.854

0.714

 

Dice

0.979

0.959

0.825

0.653

 

Manhattana

0.941

0.881

0.861

0.725

 

Rogers-Tanimoto

0.961

0.923

0.861

0.725

II

Soergel

0.965

0.933

0.860

0.725

 

Dice

0.965

0.933

0.868

0.745

 

Manhattana

0.978

0.956

0.904

0.807

 

Rogers-Tanimoto

0.973

0.946

0.897

0.793

III

Soergel

0.989

0.977

0.846

0.706

 

Dice

0.989

0.977

0.855

0.717

 

Manhattan

0.979

0.954

0.838

0.686

 

Rogers-Tanimotoa

0.947

0.885

0.846

0.711

IV

Soergel

0.904

0.823

0.667

0.301

 

Dice

0.904

0.823

0.635

0.307

 

Manhattan

0.957

0.918

0.714

0.433

 

Rogers-Tanimotoa

0.898

0.811

0.794

0.584

  1. a The model selected based on the number of prototype conformers.