Dragon molecular descriptors

Dragon 6 can calculate 4885 molecular descriptors. The user can calculate not only the simplest atom types, functional groups and fragment counts, but also several topological and geometrical descriptors. Some molecular properties are also calculated by using some common models taken from the literature. Moreover, the Lipinski's alert index together with some other new drug-like and lead-like indices are provided. The complete list of new molecular descriptors calculated by Dragon 6 is given in the on-line help.

Look at the complete list of molecular descriptors (pdf file) calculated by Dragon 6.

Look at the book Molecular Descriptors for Chemoinformatics for information about all the molecular descriptors.

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. Here the list of blocks of molecular descriptors calculated by Dragon 6:

ID Block
Block description
Desc. No.
1
 Constitutional descriptors
43
2
 Ring descriptors
32
3
 Topological indices
75
4
 Walk and path counts
46
5
 Connectivity indices
37
6
 Information indices
48
7
 2D matrix-based descriptors
550
8
 2D autocorrelations
213
9
 Burden eigenvalues
96
10
 P_VSA-like descriptors
45
11
 ETA indices
23
12
 Edge adjacency indices
324
13
 Geometrical descriptors
38
14
 3D matrix-based descriptors
90
15
 3D autocorrelations
80
16
 RDF descriptors
210
17
 3D-MoRSE descriptors
224
18
 WHIM descriptors
114
19
 GETAWAY descriptors
273
20
 Randic molecular profiles
41
21
 Functional group counts
154
22
 Atom-centred fragments
115
23
 Atom-type E-state indices
170
24
 CATS 2D
150
25
 2D Atom Pairs
1596
26
 3D Atom Pairs
36
27
 Charge descriptors
15
28
 Molecular properties
20
29
 Drug-like indices
27