2D autocorrelations

Virtual Computational Chemistry Laboratory

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2D autocorrelations

Molecular descriptors calculated from molecular graph by summing the products of atom weights of the terminal atoms of all the paths of the considered path length (the lag).

2D autocorrelations by Moreau-Broto (ATS), Moran (MATS) and Geary (GATS) algorithms are calculated from lag 1 to lag 8 for 4 different weighting schemes.

RelNo	Symbol	Name	References
1	ATS1m	Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic masses	Moreau, G. & Broto, P. Nouv.J.Chim, (1980b), 4, 359-360. Moreau, G. & Broto, P., Nouv.J.Chim, (1980), 4, 757-764. Broto, P., Moreau, G. & Vandicke, C., Eur.J.Med.Chem, (1984), 19, 66-70. Broto, P., Moreau, G. & Vandicke, C., Eur.J.Med.Chem, (1984), 19, 71-76. Broto, P., Moreau, G. & Vandicke, C., Eur.J.Med.Chem, (1984), 19, 79-84. Broto, P.; Devillers, J. In: Practical applications of quantitative structure-activity relationships (QSAR) in environmental chemistry and toxicology; Karcher, W.; Devillers, J. Eds., Kluwer Academic ublishers, Dordrecht, 1990; pp 105-127.
2	ATS2m	Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic masses
3	ATS3m	Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic masses
4	ATS4m	Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic masses
5	ATS5m	Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic masses
6	ATS6m	Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic masses
7	ATS7m	Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic masses
8	ATS8m	Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic masses
9	ATS1v	Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic van der Waals volumes
10	ATS2v	Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic van der Waals volumes
11	ATS3v	Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic van der Waals volumes
12	ATS4v	Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic van der Waals volumes
13	ATS5v	Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic van der Waals volumes
14	ATS6v	Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic van der Waals volumes
15	ATS7v	Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic van der Waals volumes
16	ATS8v	Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic van der Waals volumes
17	ATS1e	Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic Sanderson electronegativities
18	ATS2e	Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic Sanderson electronegativities
19	ATS3e	Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic Sanderson electronegativities
20	ATS4e	Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic Sanderson electronegativities
21	ATS5e	Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic Sanderson electronegativities
22	ATS6e	Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic Sanderson electronegativities
23	ATS7e	Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic Sanderson electronegativities
24	ATS8e	Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic Sanderson electronegativities
25	ATS1p	Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic polarizabilities
26	ATS2p	Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic polarizabilities
27	ATS3p	Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic polarizabilities
28	ATS4p	Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic polarizabilities
29	ATS5p	Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic polarizabilities
30	ATS6p	Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic polarizabilities
31	ATS7p	Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic polarizabilities
32	ATS8p	Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic polarizabilities
33	MATS1m	Moran autocorrelation - lag 1 / weighted by atomic masses	Moran, P.A.P. , Biometrika, (1950), 37,17-23.
34	MATS2m	Moran autocorrelation - lag 2 / weighted by atomic masses
35	MATS3m	Moran autocorrelation - lag 3 / weighted by atomic masses
36	MATS4m	Moran autocorrelation - lag 4 / weighted by atomic masses
37	MATS5m	Moran autocorrelation - lag 5 / weighted by atomic masses
38	MATS6m	Moran autocorrelation - lag 6 / weighted by atomic masses
39	MATS7m	Moran autocorrelation - lag 7 / weighted by atomic masses
40	MATS8m	Moran autocorrelation - lag 8 / weighted by atomic masses
41	MATS1v	Moran autocorrelation - lag 1 / weighted by atomic van der Waals volumes
42	MATS2v	Moran autocorrelation - lag 2 / weighted by atomic van der Waals volumes
43	MATS3v	Moran autocorrelation - lag 3 / weighted by atomic van der Waals volumes
44	MATS4v	Moran autocorrelation - lag 4 / weighted by atomic van der Waals volumes
45	MATS5v	Moran autocorrelation - lag 5 / weighted by atomic van der Waals volumes
46	MATS6v	Moran autocorrelation - lag 6 / weighted by atomic van der Waals volumes
47	MATS7v	Moran autocorrelation - lag 7 / weighted by atomic van der Waals volumes
48	MATS8v	Moran autocorrelation - lag 8 / weighted by atomic van der Waals volumes
49	MATS1e	Moran autocorrelation - lag 1 / weighted by atomic Sanderson electronegativities
50	MATS2e	Moran autocorrelation - lag 2 / weighted by atomic Sanderson electronegativities
51	MATS3e	Moran autocorrelation - lag 3 / weighted by atomic Sanderson electronegativities
52	MATS4e	Moran autocorrelation - lag 4 / weighted by atomic Sanderson electronegativities
53	MATS5e	Moran autocorrelation - lag 5 / weighted by atomic Sanderson electronegativities
54	MATS6e	Moran autocorrelation - lag 6 / weighted by atomic Sanderson electronegativities
55	MATS7e	Moran autocorrelation - lag 7 / weighted by atomic Sanderson electronegativities
56	MATS8e	Moran autocorrelation - lag 8 / weighted by atomic Sanderson electronegativities
57	MATS1p	Moran autocorrelation - lag 1 / weighted by atomic polarizabilities
58	MATS2p	Moran autocorrelation - lag 2 / weighted by atomic polarizabilities
59	MATS3p	Moran autocorrelation - lag 3 / weighted by atomic polarizabilities
60	MATS4p	Moran autocorrelation - lag 4 / weighted by atomic polarizabilities
61	MATS5p	Moran autocorrelation - lag 5 / weighted by atomic polarizabilities
62	MATS6p	Moran autocorrelation - lag 6 / weighted by atomic polarizabilities
63	MATS7p	Moran autocorrelation - lag 7 / weighted by atomic polarizabilities
64	MATS8p	Moran autocorrelation - lag 8 / weighted by atomic polarizabilities
65	GATS1m	Geary autocorrelation - lag 1 / weighted by atomic masses	Geary, R.C. ,lncorp.Statist., (1954), 5,115-145.
66	GATS2m	Geary autocorrelation - lag 2 / weighted by atomic masses
67	GATS3m	Geary autocorrelation - lag 3 / weighted by atomic masses
68	GATS4m	Geary autocorrelation - lag 4 / weighted by atomic masses
69	GATS5m	Geary autocorrelation - lag 5 / weighted by atomic masses
70	GATS6m	Geary autocorrelation - lag 6 / weighted by atomic masses
71	GATS7m	Geary autocorrelation - lag 7 / weighted by atomic masses
72	GATS8m	Geary autocorrelation - lag 8 / weighted by atomic masses
73	GATS1v	Geary autocorrelation - lag 1 / weighted by atomic van der Waals volumes
74	GATS2v	Geary autocorrelation - lag 2 / weighted by atomic van der Waals volumes
75	GATS3v	Geary autocorrelation - lag 3 / weighted by atomic van der Waals volumes
76	GATS4v	Geary autocorrelation - lag 4 / weighted by atomic van der Waals volumes
77	GATS5v	Geary autocorrelation - lag 5 / weighted by atomic van der Waals volumes
78	GATS6v	Geary autocorrelation - lag 6 / weighted by atomic van der Waals volumes
79	GATS7v	Geary autocorrelation - lag 7 / weighted by atomic van der Waals volumes
80	GATS8v	Geary autocorrelation - lag 8 / weighted by atomic van der Waals volumes
81	GATS1e	Geary autocorrelation - lag 1 / weighted by atomic Sanderson electronegativities
82	GATS2e	Geary autocorrelation - lag 2 / weighted by atomic Sanderson electronegativities
83	GATS3e	Geary autocorrelation - lag 3 / weighted by atomic Sanderson electronegativities
84	GATS4e	Geary autocorrelation - lag 4 / weighted by atomic Sanderson electronegativities
85	GATS5e	Geary autocorrelation - lag 5 / weighted by atomic Sanderson electronegativities
86	GATS6e	Geary autocorrelation - lag 6 / weighted by atomic Sanderson electronegativities
87	GATS7e	Geary autocorrelation - lag 7 / weighted by atomic Sanderson electronegativities
88	GATS8e	Geary autocorrelation - lag 8 / weighted by atomic Sanderson electronegativities
89	GATS1p	Geary autocorrelation - lag 1 / weighted by atomic polarizabilities
90	GATS2p	Geary autocorrelation - lag 2 / weighted by atomic polarizabilities
91	GATS3p	Geary autocorrelation - lag 3 / weighted by atomic polarizabilities
92	GATS4p	Geary autocorrelation - lag 4 / weighted by atomic polarizabilities
93	GATS5p	Geary autocorrelation - lag 5 / weighted by atomic polarizabilities
94	GATS6p	Geary autocorrelation - lag 6 / weighted by atomic polarizabilities
95	GATS7p	Geary autocorrelation - lag 7 / weighted by atomic polarizabilities
96	GATS8p	Geary autocorrelation - lag 8 / weighted by atomic polarizabilities

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