Novel blocks and sub-blocks

Important changes have been made in the organization of molecular descriptors in different logical blocks. These were further divided into sub-blocks in order to make management, selection, and analysis of descriptors easier. The novel window for descriptor selection allows also calculation of single molecular descriptors selected from different blocks.

 

Some descriptor blocks of Dragon 5.5 have been moved to different locations and some have been renamed. The most important changes about blocks are summarized below.

 

Novel block of ring descriptors. Dragon 5.5 ring indices, partly belonging to the block of constitutional descriptors and partly to that of topological descriptors, were placed all together into a novel dedicated block called Ring descriptors.

 

ID 5.5

Symbol

Definition

Block 5.0

Block 6.0

17

ARR

aromatic ratio

Constitutional descriptors

Ring descriptors

18

nCIC

number of rings (cyclomatic number)

Constitutional descriptors

Ring descriptors

19

nCIR

number of circuits

Constitutional descriptors

Ring descriptors

38

nR03

number of 3-membered rings

Constitutional descriptors

Ring descriptors

39

nR04

number of 4-membered rings

Constitutional descriptors

Ring descriptors

40

nR05

number of 5-membered rings

Constitutional descriptors

Ring descriptors

41

nR06

number of 6-membered rings

Constitutional descriptors

Ring descriptors

42

nR07

number of 7-membered rings

Constitutional descriptors

Ring descriptors

43

nR08

number of 8-membered rings

Constitutional descriptors

Ring descriptors

44

nR09

number of 9-membered rings

Constitutional descriptors

Ring descriptors

45

nR10

number of 10-membered rings

Constitutional descriptors

Ring descriptors

46

nR11

number of 11-membered rings

Constitutional descriptors

Ring descriptors

47

nR12

number of 12-membered rings

Constitutional descriptors

Ring descriptors

48

nBnz

number of benzene-like rings

Constitutional descriptors

Ring descriptors

122

D/Dr03

distance/detour ring index of order 3

Topological descriptors

Ring descriptors

123

D/Dr04

distance/detour ring index of order 4

Topological descriptors

Ring descriptors

124

D/Dr05

distance/detour ring index of order 5

Topological descriptors

Ring descriptors

125

D/Dr06

distance/detour ring index of order 6

Topological descriptors

Ring descriptors

126

D/Dr07

distance/detour ring index of order 7

Topological descriptors

Ring descriptors

127

D/Dr08

distance/detour ring index of order 8

Topological descriptors

Ring descriptors

128

D/Dr09

distance/detour ring index of order 9

Topological descriptors

Ring descriptors

129

D/Dr10

distance/detour ring index of order 10

Topological descriptors

Ring descriptors

130

D/Dr11

distance/detour ring index of order 11

Topological descriptors

Ring descriptors

131

D/Dr12

distance/detour ring index of order 12

Topological descriptors

Ring descriptors

 

In addition to the block of Ring descriptors, other novel descriptor blocks are:

2D matrix-based descriptors
P_VSA-like descriptors
ETA indices
3D matrix-based descriptors
3D autocorrelations
Atom-type E-state indices
CATS 2D
2D Atom Pairs
3D Atom Pairs
Drug-like indices