Table 1 Summary of the chemical properties distributions and comparison of the active/inactive dataset.

From: Exploring the chemical space of protein–protein interaction inhibitors through machine learning

Dataset

Size

MW (Da)

ALogP

HBA

HBD

NRB

NAR

PSA

Active

8066

533.4

3.51

6.00

2.89

8.78

2.69

0.24

Inactive

1285

438.5

2.53

5.51

2.69

7.37

2.22

0.26

  1. MW mean of molar weight, ALog P mean of logarithm of the calculated octan-1-ol–water partition coefficient, HBA mean number of hydrogen bond acceptors, HBD mean number of hydrogen bond donors, NRB mean number of rotatable bonds, PSA mean number of polar surface area.
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