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Table 5 Data from partial least squares (PLS) cross-validated analysis of training set

From: Three-dimensional quantitative structure activity relationship (QSAR) of cytotoxic active 3,5-diaryl-4,5-dihydropyrazole analogs: a comparative molecular field analysis (CoMFA) revisited study

Compounds

PIC50

COMFA

PRE_PIC50

Residual

D1

0.0810

140.0000

0.089

−0.008

D2

−0.1340

142.0000

0.052

−0.186

D3

−0.3400

146.0000

0.035

−0.375

D4

0.4700

146.0000

0.194

0.276

D5

1.1500

146.0000

1.196

−0.046

D6

0.5230

140.0000

0.244

0.279

D7

−0.4900

156.0000

−0.476

−0.014

D8

−0.7200

134.0000

−0.828

0.108

D9

−0.5900

138.0000

−0.597

0.007

D10

−0.6200

138.0000

−0.597

−0.023

D11

−0.8000

134.0000

−0.805

0.005

D12

−0.8000

136.0000

−0.842

0.042

D13

−0.8400

140.0000

−0.856

0.016

D14

−0.8700

142.0000

−0.691

−0.179

D15

−0.7600

142.0000

−0.605

−0.155

D16

−0.7200

136.0000

−0.648

−0.072

D17

−0.8900

142.0000

−0.848

−0.042

D18

−0.8200

136.0000

−1.412

0.892

D19

−0.8600

136.0000

−0.771

−0.089

D20

−0.8100

138.0000

−0.679

−0.131

D21

−0.9500

136.0000

−1.127

0.177

D22

−0.9100

138.0000

−1.164

0.254

D23

−1.0000

142.0000

−1.178

0.178

D24

−0.9400

144.0000

−1.013

0.073

D25

−0.9100

144.0000

−0.968

0.058

D26

−1.1000

138.0000

−0.972

0.128

D27

−1.0300

144.0000

−1.170

0.14

D28

−2.5300

138.0000

−1.735

−0.795

D29

−1.135

138.0000

−1.1000

−0.035

D30

−1.042

140.0000

−1.0400

−0.002