Table 4 Linear, quadratic and cubic correlation coefficient (R).

From: DFT based structural modeling of chemotherapy drugs via topological indices and curvilinear regression

Thermodynamical properties

DM

P

SEZPE

ZpVE

E

CV

S

C

Topological indices

Linear

w

-

0.883

0.718

0.842

0.857

0.987

0.986

0.851

 

H

0.759

0.792

0.879

-

0.705

0.958

0.881

0.875

S

–

0.877

0.744

0.825

0.840

0.9890

0.979

0.858

G

–

0.869

0.768

0.807

0.822

0.9892

0.970

0.862

HA

0.779

0.761

0.896

–

–

0.937

0.849

0.866

HM

0.811

-

0.913

–

–

0.893

0.781

0.846

Quadratic

w

0.811

0.885

0.919

0.877

0.887

0.995

0.988

0.8840

 

H

0.791

0.867

0.896

0.801

0.816

0.984

0.966

0.877

S

0.823

0.883

0.922

0.875

0.885

0.993

0.986

0.8836

G

0.833

0.883

0.924

0.873

0.883

0.990

0.984

0.882

HA

0.804

0.855

0.904

0.768

0.784

0.971

0.947

0.868

HM

0.825

0.812

0.913

  

0.932

0.885

0.847

Cubic

w

0.813

0.885

0.9274

0.905

0.914

1

0.991

0.915

 

H

0.820

0.912

0.924

0.959

0.963

0.998

0.992

0.882

S

0.831

0.884

0.9274

0.899

0.907

1

0.989

0.928

G

0.848

0.884

0.9273

0.893

0.902

0.999

0.988

0.940

HA

0.829

0.921

0.926

0.966

0.970

0.997

0.991

0.880

HM

0.860

0.958

0.925

0.992

0.994

0.988

0.980

0.860

  1. Highest correlation in each type of regression model is highighted as bold.