Table 2

A joint feature ranking of the DL compound descriptors.

Features

Ranking values


# of non-H

0.167148


# of 2-degree cyclic atoms

0.118946


degree of cyclization

0.100268


# of non-H polar bonds

0.056622


# of rotatable bonds

0.049770


# of carbons in cap fragments

0.047428


# of cap fragments

0.043447


# of 3-degree cyclic atoms

0.040664


# of N and O atoms

0.038882


# of H-bond acceptors

0.038103


# of fragments

0.033010


maximum cap fragment size

0.032459


# of 2-degree acyclic atoms

0.027549


# of 3-degree acyclic atoms

0.021673


# of 3-level bonding patterns

0.018798


total SSSR size

0.017162


total number of 3-8 membered rings

0.017162


# of cyclic fragments

0.016538


# of 1-level bonding patterns

0.016382


# of H-bond donors

0.016217


total number of 3 to 8 unsaturated rings

0.016072


# of aromatic systems

0.014930


# of N with # of H > 0

0.012320


# of hydroxyl groups

0.009301


maximum SSSR size

0.008863


# of linkers

0.008807


# of 2-level bonding patterns

0.006729


total number of 3 to 8 saturated rings

0.004750


Liu et al. BMC Bioinformatics 2011 12:294   doi:10.1186/1471-2105-12-294

Open Data