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Table 1 Results for the active/inactive discrimination task, and Training scheme 1

From: Convolutional architectures for virtual screening

Architecture

Bal. accuracy

Sensitivity

Loss

AUC

F1-score

MCC

Tuned-MLP-Out

0.9880

0.9855

0.0405

0.9979

0.9510

0.9462

Voting

0.9768

0.9710

0.2093

0.9920

0.8965

0.9033

CNN 1D (F)

0.9687

0.9710

0.0688

0.9904

0.8979

0.8813

CNN 2D (R-M-F)

0.9679

0.9565

0.0770

0.9912

0.8918

0.8817

Random Forest (F)

0.9510

0.8985

0.6405

0.9837

0.6065

0.8962

SVM (F)

0.9421

0.8985

0.7883

0.9868

0.8857

0.8731

  1. Fingerprint types: (R)DKIT,(M) organ, (F) eatMorgan, (L)ayered