Virtual Computational Chemistry Laboratory

Software Groups of Indices Contributor


BCUT descriptors

Molecular descriptors obtained from the positive and negative eigenvalues of the adjacency matrix, weighting the diagonal elements with atom weights.


RelNo

Symbol

Name

References

1BEHm1highest eigenvalue n. 1 of Burden matrix / weighted by atomic masses

Burden. F.R., J.Chem. inf. Comput. Sci.,  
(1989), 29, 225-227.

Burden. F.R., Quant. Struct .-Act. Relat.,
(1997), 16, 309-314.

Pearlman, R.S. & Smith, KM,
3D-QSAR in Drug Design -
V.2 (H.Kubinyi et al.), Kluwer/Escom,
Dordrecht (The Netherlands),
(1998), pp. 339-353.

Pearlman, R.S. & Smith, KM,
J.Chem. inf. Comput. Sci.,
(1999), 39, 28-35.

Benigni, R., Passerini, L.,
Pino, A. & Giuliani, A.,
Quant. Struct. -Act. Relat.,
(1999), 15, 449-455.

2BEHm2highest eigenvalue n. 2 of Burden matrix / weighted by atomic masses
3BEHm3highest eigenvalue n. 3 of Burden matrix / weighted by atomic masses
4BEHm4highest eigenvalue n. 4 of Burden matrix / weighted by atomic masses
5BEHm5highest eigenvalue n. 5 of Burden matrix / weighted by atomic masses
6BEHm6highest eigenvalue n. 6 of Burden matrix / weighted by atomic masses
7BEHm7highest eigenvalue n. 7 of Burden matrix / weighted by atomic masses
8BEHm8highest eigenvalue n. 8 of Burden matrix / weighted by atomic masses
9BELm1lowest eigenvalue n. 1 of Burden matrix / weighted by atomic masses
10BELm2lowest eigenvalue n. 2 of Burden matrix / weighted by atomic masses
11BELm3lowest eigenvalue n. 3 of Burden matrix / weighted by atomic masses
12BELm4lowest eigenvalue n. 4 of Burden matrix / weighted by atomic masses
13BELm5lowest eigenvalue n. 5 of Burden matrix / weighted by atomic masses
14BELm6lowest eigenvalue n. 6 of Burden matrix / weighted by atomic masses
15BELm7lowest eigenvalue n. 7 of Burden matrix / weighted by atomic masses
16BELm8lowest eigenvalue n. 8 of Burden matrix / weighted by atomic masses
17BEHv1highest eigenvalue n. 1 of Burden matrix / weighted by atomic van der Waals volumes
18BEHv2highest eigenvalue n. 2 of Burden matrix / weighted by atomic van der Waals volumes
19BEHv3highest eigenvalue n. 3 of Burden matrix / weighted by atomic van der Waals volumes
20BEHv4highest eigenvalue n. 4 of Burden matrix / weighted by atomic van der Waals volumes
21BEHv5highest eigenvalue n. 5 of Burden matrix / weighted by atomic van der Waals volumes
22BEHv6highest eigenvalue n. 6 of Burden matrix / weighted by atomic van der Waals volumes
23BEHv7highest eigenvalue n. 7 of Burden matrix / weighted by atomic van der Waals volumes
24BEHv8highest eigenvalue n. 8 of Burden matrix / weighted by atomic van der Waals volumes
25BELv1lowest eigenvalue n. 1 of Burden matrix / weighted by atomic van der Waals volumes
26BELv2lowest eigenvalue n. 2 of Burden matrix / weighted by atomic van der Waals volumes
27BELv3lowest eigenvalue n. 3 of Burden matrix / weighted by atomic van der Waals volumes
28BELv4lowest eigenvalue n. 4 of Burden matrix / weighted by atomic van der Waals volumes
29BELv5lowest eigenvalue n. 5 of Burden matrix / weighted by atomic van der Waals volumes
30BELv6lowest eigenvalue n. 6 of Burden matrix / weighted by atomic van der Waals volumes
31BELv7lowest eigenvalue n. 7 of Burden matrix / weighted by atomic van der Waals volumes
32BELv8lowest eigenvalue n. 8 of Burden matrix / weighted by atomic van der Waals volumes
33BEHe1highest eigenvalue n. 1 of Burden matrix / weighted by atomic Sanderson electronegativities
34BEHe2highest eigenvalue n. 2 of Burden matrix / weighted by atomic Sanderson electronegativities
35BEHe3highest eigenvalue n. 3 of Burden matrix / weighted by atomic Sanderson electronegativities
36BEHe4highest eigenvalue n. 4 of Burden matrix / weighted by atomic Sanderson electronegativities
37BEHe5highest eigenvalue n. 5 of Burden matrix / weighted by atomic Sanderson electronegativities
38BEHe6highest eigenvalue n. 6 of Burden matrix / weighted by atomic Sanderson electronegativities
39BEHe7highest eigenvalue n. 7 of Burden matrix / weighted by atomic Sanderson electronegativities
40BEHe8highest eigenvalue n. 8 of Burden matrix / weighted by atomic Sanderson electronegativities
41BELe1lowest eigenvalue n. 1 of Burden matrix / weighted by atomic Sanderson electronegativities
42BELe2lowest eigenvalue n. 2 of Burden matrix / weighted by atomic Sanderson electronegativities
43BELe3lowest eigenvalue n. 3 of Burden matrix / weighted by atomic Sanderson electronegativities
44BELe4lowest eigenvalue n. 4 of Burden matrix / weighted by atomic Sanderson electronegativities
45BELe5lowest eigenvalue n. 5 of Burden matrix / weighted by atomic Sanderson electronegativities
46BELe6lowest eigenvalue n. 6 of Burden matrix / weighted by atomic Sanderson electronegativities
47BELe7lowest eigenvalue n. 7 of Burden matrix / weighted by atomic Sanderson electronegativities
48BELe8lowest eigenvalue n. 8 of Burden matrix / weighted by atomic Sanderson electronegativities
49BEHp1highest eigenvalue n. 1 of Burden matrix / weighted by atomic polarizabilities
50BEHp2highest eigenvalue n. 2 of Burden matrix / weighted by atomic polarizabilities
51BEHp3highest eigenvalue n. 3 of Burden matrix / weighted by atomic polarizabilities
52BEHp4highest eigenvalue n. 4 of Burden matrix / weighted by atomic polarizabilities
53BEHp5highest eigenvalue n. 5 of Burden matrix / weighted by atomic polarizabilities
54BEHp6highest eigenvalue n. 6 of Burden matrix / weighted by atomic polarizabilities
55BEHp7highest eigenvalue n. 7 of Burden matrix / weighted by atomic polarizabilities
56BEHp8highest eigenvalue n. 8 of Burden matrix / weighted by atomic polarizabilities
57BELp1lowest eigenvalue n. 1 of Burden matrix / weighted by atomic polarizabilities
58BELp2lowest eigenvalue n. 2 of Burden matrix / weighted by atomic polarizabilities
59BELp3lowest eigenvalue n. 3 of Burden matrix / weighted by atomic polarizabilities
60BELp4lowest eigenvalue n. 4 of Burden matrix / weighted by atomic polarizabilities
61BELp5lowest eigenvalue n. 5 of Burden matrix / weighted by atomic polarizabilities
62BELp6lowest eigenvalue n. 6 of Burden matrix / weighted by atomic polarizabilities
63BELp7lowest eigenvalue n. 7 of Burden matrix / weighted by atomic polarizabilities
64BELp8lowest eigenvalue n. 8 of Burden matrix / weighted by atomic polarizabilities
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