Table 1 Average properties of drug fragments segmented by the four methods (BRICS, RECAP, MacFrag and DigFrag)

From: DigFrag as a digital fragmentation method used for artificial intelligence-based drug design

Fragment (number)

LogP

Molecular Weight

Topological Polar Surface Area

Number of H-Bond Acceptors

Number of H-Bond Donors

Number of Rotatable Bonds

BRICS (1,257)

1.23 ± 1.69**

167.80 ± 87.67

41.96 ± 31.79**

2.18 ± 1.50

1.14 ± 1.15**

0.87 ± 1.76**

RECAP (3,063)

1.88 ± 1.88**

258.99 ± 136.85**

58.93 ± 42.79**

3.51 ± 2.40**

1.37 ± 1.35**

3.93 ± 3.81**

MacFrag (13,043)

1.64 ± 1.84

244.36 ± 107.30**

59.13 ± 37.92**

3.34 ± 2.00**

1.54 ± 1.29**

3.39 ± 2.60**

DigFrag (1,184)

1.60 ± 1.68

167.87 ± 94.56

35.92 ± 29.37

2.17 ± 1.69

0.93 ± 0.98

2.78 ± 2.78

  1. The values for each property represent the average ± standard deviation, *P < 0.05, **P < 0.01.
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