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Table 10 External predictive accuracy achieved by QSAR models developed from 3D molecular structures generated with six different programs

From: Examining the predictive accuracy of the novel 3D N-linear algebraic molecular codifications on benchmark datasets

 

ACE

ACHE

BZR

COX2

DHFR

GPB

THER

THR

Rank average

BALLOON

0.3296

0.1943

0.3949

0.2451

0.3758

0.0000

0.0000

0.0000

4.5

CHEMAXON

0.5504

0.1343

0.4163

0.3361

0.2978

0.1687

0.0000

0.1386

3.375

CORINA

0.4133

0.0556

0.3628

0.2865

0.4288

0.2767

0.1915

0.2334

3.25

FROG2

0.4832

0.3535

0.3635

0.3393

0.3786

0.2712

0.3264

0.1457

2.125

OPENBABEL

0.3993

0.1306

0.1715

0.2775

0.3460

0.4742

0.2806

0.0803

4

RDKIT

0.4181

0.1770

0.3024

0.2189

0.5008

0.4511

0.0000

0.0710

3.75

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Journal of Cheminformatics

ISSN: 1758-2946

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