Virtual Computational Chemistry Laboratory

Software Groups of Indices Contributor


WHIM descriptors

Molecular descriptors obtained as statistical indices of the atoms projected onto the 3 principal components obtained from weighted covariance matrices of the atomic coordinates.


RelNo

Symbol

Name

References

1L1u1st component size directional WHIM index / unweighted

Todeschini, R., Lasagni, M. & Marengo, E.
J. Chemom., (1994), 8, 263-273.

Todeschini, R., Gramatica, P., Marengo, E.
& Provenzani, R. Chemom. Intell. Lab. Syst,
(1995), 27, 221-229.

Todeschini, R., Bettiol, C., Giurin, G.,
Gramatica, P., Miana, P. & Argese, E.
Chemosphere, (1996), 33, 71-79.

Todeschini, R., Vighi, M., Provenzani, R.,
Finizio, A.  & Gramatica, P.
Chemosphere, (1996), 32, 1527-1545.

Todeschini, R., Vighi, M., Provenzani, R.,
Finizio, A.  & Gramatica, P.
Chemosphere, (1996), 32,1527-1545

Todeschini, R. & Gramatica, P.
Quant. Struct .-Act. Relat., (1997), 16,113-119.

Todeschini, R. & Gramatica, P.
Quant. Struct. -Act. Relat., (1997), 16,120-125.

Todeschini, R. & Gramatica, P.
SAR & QSAR Environ. Res., (1997), 7, 89-115.

Todeschini, R. ,Vighi ,M., Finizio, A. & Gramatica, P.
SAR & QSAR Environ. Res., (1997), 7, 173-193.

Todeschini, R. & Gramatica, P.
3D QSAR in Drug Design - Vol.    2 (Kubinyi, H.,
Folkers, G. and Martin, Y.      (1998)

Gramatica, P., Navas, N. & Todeschini, R.
Chemom. Intell. Lab. Syst., (1998), 40, 53-63.

Gramatica, P., Consonni, V. & Todeschini, R.
Chemosphere, (1999), 38,1371 -1378.

Gramatica, P., Navas, N. & Todeschini, R.
TRAC. (1999), 18, 461-471.

Gramatica, P., Corradi, M. & Consonni, V.
Chemosphere, (2000), 41,763-777.

 

2L2u2nd component size directional WHIM index / unweighted
3L3u3rd component size directional WHIM index / unweighted
4P1u1st component shape directional WHIM index / unweighted
5P2u2nd component shape directional WHIM index / unweighted
6G1u1st component symmetry directional WHIM index / unweighted
7G2u2st component symmetry directional WHIM index / unweighted
8G3u3st component symmetry directional WHIM index / unweighted
9E1u1st component accessibility directional WHIM index / unweighted
10E2u2nd component accessibility directional WHIM index / unweighted
11E3u3rd component accessibility directional WHIM index / unweighted
12L1m1st component size directional WHIM index / weighted by atomic masses
13L2m2nd component size directional WHIM index / weighted by atomic masses
14L3m3rd component size directional WHIM index / weighted by atomic masses
15P1m1st component shape directional WHIM index / weighted by atomic masses
16P2m2nd component shape directional WHIM index / weighted by atomic masses
17G1m1st component symmetry directional WHIM index / weighted by atomic masses
18G2m2st component symmetry directional WHIM index / weighted by atomic masses
19G3m3st component symmetry directional WHIM index / weighted by atomic masses
20E1m1st component accessibility directional WHIM index / weighted by atomic masses
21E2m2nd component accessibility directional WHIM index / weighted by atomic masses
22E3m3rd component accessibility directional WHIM index / weighted by atomic masses
23L1v1st component size directional WHIM index / weighted by atomic van der Waals volumes
24L2v2nd component size directional WHIM index / weighted by atomic van der Waals volumes
25L3v3rd component size directional WHIM index / weighted by atomic van der Waals volumes
26P1v1st component shape directional WHIM index / weighted by atomic van der Waals volumes
27P2v2nd component shape directional WHIM index / weighted by atomic van der Waals volumes
28G1v1st component symmetry directional WHIM index / weighted by atomic van der Waals volumes
29G2v2st component symmetry directional WHIM index / weighted by atomic van der Waals volumes
30G3v3st component symmetry directional WHIM index / weighted by atomic van der Waals volumes
31E1v1st component accessibility directional WHIM index / weighted by atomic van der Waals volumes
32E2v2nd component accessibility directional WHIM index / weighted by atomic van der Waals volumes
33E3v3rd component accessibility directional WHIM index / weighted by atomic van der Waals volumes
34L1e1st component size directional WHIM index / weighted by atomic Sanderson electronegativities
35L2e2nd component size directional WHIM index / weighted by atomic Sanderson electronegativities
36L3e3rd component size directional WHIM index / weighted by atomic Sanderson electronegativities
37P1e1st component shape directional WHIM index / weighted by atomic Sanderson electronegativities
38P2e2nd component shape directional WHIM index / weighted by atomic Sanderson electronegativities
39G1e1st component symmetry directional WHIM index / weighted by atomic Sanderson electronegativities
40G2e2st component symmetry directional WHIM index / weighted by atomic Sanderson electronegativities
41G3e3st component symmetry directional WHIM index / weighted by atomic Sanderson electronegativities
42E1e1st component accessibility directional WHIM index / weighted by atomic Sanderson electronegativities
43E2e2nd component accessibility directional WHIM index / weighted by atomic Sanderson electronegativities
44E3e3rd component accessibility directional WHIM index / weighted by atomic Sanderson electronegativities
45L1p1st component size directional WHIM index / weighted by atomic polarizabilities
46L2p2nd component size directional WHIM index / weighted by atomic polarizabilities
47L3p3rd component size directional WHIM index / weighted by atomic polarizabilities
48P1p1st component shape directional WHIM index / weighted by atomic polarizabilities
49P2p2nd component shape directional WHIM index / weighted by atomic polarizabilities
50G1p1st component symmetry directional WHIM index / weighted by atomic polarizabilities
51G2p2st component symmetry directional WHIM index / weighted by atomic polarizabilities
52G3p3st component symmetry directional WHIM index / weighted by atomic polarizabilities
53E1p1st component accessibility directional WHIM index / weighted by atomic polarizabilities
54E2p2nd component accessibility directional WHIM index / weighted by atomic polarizabilities
55E3p3rd component accessibility directional WHIM index / weighted by atomic polarizabilities
56L1s1st component size directional WHIM index / weighted by atomic electrotopological states
57L2s2nd component size directional WHIM index / weighted by atomic electrotopological states
58L3s3rd component size directional WHIM index / weighted by atomic electrotopological states
59P1s1st component shape directional WHIM index / weighted by atomic electrotopological states
60P2s2nd component shape directional WHIM index / weighted by atomic electrotopological states
61G1s1st component symmetry directional WHIM index / weighted by atomic electrotopological states
62G2s2st component symmetry directional WHIM index / weighted by atomic electrotopological states
63G3s3st component symmetry directional WHIM index / weighted by atomic electrotopological states
64E1s1st component accessibility directional WHIM index / weighted by atomic electrotopological states
65E2s2nd component accessibility directional WHIM index / weighted by atomic electrotopological states
66E3s3rd component accessibility directional WHIM index / weighted by atomic electrotopological states
67TuT total size index / unweighted
68TmT total size index / weighted by atomic masses
69TvT total size index / weighted by atomic van der Waals volumes
70TeT total size index / weighted by atomic Sanderson electronegativities
71TpT total size index / weighted by atomic polarizabilities
72TsT total size index / weighted by atomic electrotopological states
73AuA total size index / unweighted
74AmA total size index / weighted by atomic masses
75AvA total size index / weighted by atomic van der Waals volumes
76AeA total size index / weighted by atomic Sanderson electronegativities
77ApA total size index / weighted by atomic polarizabilities
78AsA total size index / weighted by atomic electrotopological states
79GuG total symmetry index / unweighted
80GmG total symmetry index / weighted by atomic masses
81GsG total symmetry index / weighted by atomic electrotopological states
82KuK global shape index / unweighted
83KmK global shape index / weighted by atomic masses
84KvK global shape index / weighted by atomic van der Waals volumes
85KeK global shape index / weighted by atomic Sanderson electronegativities
86KpK global shape index / weighted by atomic polarizabilities
87KsK global shape index / weighted by atomic electrotopological states
88DuD total accessibility index / unweighted
89DmD total accessibility index / weighted by atomic masses
90DvD total accessibility index / weighted by atomic van der Waals volumes
91DeD total accessibility index / weighted by atomic Sanderson electronegativities
92DpD total accessibility index / weighted by atomic polarizabilities
93DsD total accessibility index / weighted by atomic electrotopological states
94VuV total size index / unweighted
95VmV total size index / weighted by atomic masses
96VvV total size index / weighted by atomic van der Waals volumes
97VeV total size index / weighted by atomic Sanderson electronegativities
98VpV total size index / weighted by atomic polarizabilities
99VsV total size index / weighted by atomic electrotopological states
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