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Table 5 Comparison of pIC50 distribution measures throughout the optimization process (maximization of KOR affinity). Max, Mean and Min value of pIC50 are shown in 500 epochs and for the unbiased (ub) model

From: Designing optimized drug candidates with Generative Adversarial Network

 

ub

50

100

150

200

250

300

350

400

450

500

Max

8.454

8.341

8.852

9.340

9.354

8.911

9.149

9.000

8.939

9.241

9.179

Mean

5.984

6.501

6.719

6.791

6.851

7.015

7.074

7.168

7.204

7.273

7.383

Min

5.083

5.198

5.205

5.380

5.181

5.496

5.271

5.340

5.522

5.380

5.380

Int Div

0.887

0.890

0.890

0.887

0.891

0.886

0.885

0.885

0.883

0.878

0.877

Ext Div

0.890

0.900

0.909

0.908

0.915

0.923

0.922

0.926

0.930

0.937

0.938

% Uni.

100.0

100.0

100.0

100.0

100.0

100.0

99.9

100.0

100.0

99.8

100.0

% Valid

62.2

47.1

57.7

64.0

70.7

76.0

78.9

93.6

84.1

92.4

94.3