Code

Descriptors

pIC50 exp

ΔG˚

Ql

µ

A498

H226

IGROV

MCF-7

WIDR

Training Set

b

−16.077

0.471

7.858

6.444

7.523

8.056

7.678

7.347

b

−14.336

0.428

8.612

4.131

4.538

4.523

4.495

4.284

b

−11.267

0.486

2.547

5.921

7.081

7.114

7.032

6.638

c

−13.142

0.466

7.513

5.959

6.337

6.658

6.377

6.097

c

−10.369

0.432

9.382

4.367

4.745

4.854

4.824

4.678

c

−6.086

0.486

2.845

6.301

6.770

6.854

7.102

6.699

Validation Set

a

−16.989

0.430

7.261

6.569

6.319

6.569

6.569

6.569

a

−13.796

0.420

8.835

5.056

4.886

5.469

5.208

4.959

a

−9.010

0.480

1.674

6.699

6.770

7.387

7.284

7.187