GETAWAY descriptors

Virtual Computational Chemistry Laboratory

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GETAWAY descriptors

Descriptors calculated from the leverage matrix obtained by the centered atomic coordinates (molecular influence matrix, MIM). The first four descriptors are calculated as information content and connectivity indices. HATS and H descriptors are 3D-autocorrelation descriptors obtained from MIM; R and R+ descriptors are analogously obtained from the leverage/geometry matrix.

RelNo	Symbol	Name	References
1	ITH	total information content on the leverage equality	Consonni, V. & Todeschini, R. Rational Approaches to Drug Design (Hottje, H.-D. & Sippl.W., eds.), Prous Science, Barcelona (Spain), (2001), pp. 235-240 Consonni, V.,Todeschini, R. & Pavan, M. J. Chem. Inf. Comp. Sci., (2002), 42, 682-692. Consonni, V.,Todeschini, R., Pavan, M. & Gramatica, P. J. Chem. Inf. Comp. Sci., (2002), 42, 693-705.
2	ISH	standardized information content on the leverage equality
3	HIC	mean information content on the leverage magnitude
4	HGM	geometric mean on the leverage magnitude
5	H0u	H autocorrelation of lag 0 / unweighted
6	H1u	H autocorrelation of lag 1 / unweighted
7	H2u	H autocorrelation of lag 2 / unweighted
8	H3u	H autocorrelation of lag 3 / unweighted
9	H4u	H autocorrelation of lag 4 / unweighted
10	H5u	H autocorrelation of lag 5 / unweighted
11	H6u	H autocorrelation of lag 6 / unweighted
12	H7u	H autocorrelation of lag 7 / unweighted
13	H8u	H autocorrelation of lag 8 / unweighted
14	HTu	H total index / unweighted
15	HATS0u	leverage-weighted autocorrelation of lag 0 / unweighted
16	HATS1u	leverage-weighted autocorrelation of lag 1 / unweighted
17	HATS2u	leverage-weighted autocorrelation of lag 2 / unweighted
18	HATS3u	leverage-weighted autocorrelation of lag 3 / unweighted
19	HATS4u	leverage-weighted autocorrelation of lag 4 / unweighted
20	HATS5u	leverage-weighted autocorrelation of lag 5 / unweighted
21	HATS6u	leverage-weighted autocorrelation of lag 6 / unweighted
22	HATS7u	leverage-weighted autocorrelation of lag 7 / unweighted
23	HATS8u	leverage-weighted autocorrelation of lag 8 / unweighted
24	HATSu	leverage-weighted total index / unweighted
25	H0m	H autocorrelation of lag 0 / weighted by atomic masses
26	H1m	H autocorrelation of lag 1 / weighted by atomic masses
27	H2m	H autocorrelation of lag 2 / weighted by atomic masses
28	H3m	H autocorrelation of lag 3 / weighted by atomic masses
29	H4m	H autocorrelation of lag 4 / weighted by atomic masses
30	H5m	H autocorrelation of lag 5 / weighted by atomic masses
31	H6m	H autocorrelation of lag 6 / weighted by atomic masses
32	H7m	H autocorrelation of lag 7 / weighted by atomic masses
33	H8m	H autocorrelation of lag 8 / weighted by atomic masses
34	HTm	H total index / weighted by atomic masses
35	HATS0m	leverage-weighted autocorrelation of lag 0 / weighted by atomic masses
36	HATS1m	leverage-weighted autocorrelation of lag 1 / weighted by atomic masses
37	HATS2m	leverage-weighted autocorrelation of lag 2 / weighted by atomic masses
38	HATS3m	leverage-weighted autocorrelation of lag 3 / weighted by atomic masses
39	HATS4m	leverage-weighted autocorrelation of lag 4 / weighted by atomic masses
40	HATS5m	leverage-weighted autocorrelation of lag 5 / weighted by atomic masses
41	HATS6m	leverage-weighted autocorrelation of lag 6 / weighted by atomic masses
42	HATS7m	leverage-weighted autocorrelation of lag 7 / weighted by atomic masses
43	HATS8m	leverage-weighted autocorrelation of lag 8 / weighted by atomic masses
44	HATSm	leverage-weighted total index / weighted by atomic masses
45	H0v	H autocorrelation of lag 0 / weighted by atomic van der Waals volumes
46	H1v	H autocorrelation of lag 1 / weighted by atomic van der Waals volumes
47	H2v	H autocorrelation of lag 2 / weighted by atomic van der Waals volumes
48	H3v	H autocorrelation of lag 3 / weighted by atomic van der Waals volumes
49	H4v	H autocorrelation of lag 4 / weighted by atomic van der Waals volumes
50	H5v	H autocorrelation of lag 5 / weighted by atomic van der Waals volumes
51	H6v	H autocorrelation of lag 6 / weighted by atomic van der Waals volumes
52	H7v	H autocorrelation of lag 7 / weighted by atomic van der Waals volumes
53	H8v	H autocorrelation of lag 8 / weighted by atomic van der Waals volumes
54	HTv	H total index / weighted by atomic van der Waals volumes
55	HATS0v	leverage-weighted autocorrelation of lag 0 / weighted by atomic van der Waals volumes
56	HATS1v	leverage-weighted autocorrelation of lag 1 / weighted by atomic van der Waals volumes
57	HATS2v	leverage-weighted autocorrelation of lag 2 / weighted by atomic van der Waals volumes
58	HATS3v	leverage-weighted autocorrelation of lag 3 / weighted by atomic van der Waals volumes
59	HATS4v	leverage-weighted autocorrelation of lag 4 / weighted by atomic van der Waals volumes
60	HATS5v	leverage-weighted autocorrelation of lag 5 / weighted by atomic van der Waals volumes
61	HATS6v	leverage-weighted autocorrelation of lag 6 / weighted by atomic van der Waals volumes
62	HATS7v	leverage-weighted autocorrelation of lag 7 / weighted by atomic van der Waals volumes
63	HATS8v	leverage-weighted autocorrelation of lag 8 / weighted by atomic van der Waals volumes
64	HATSv	leverage-weighted total index / weighted by atomic van der Waals volumes
65	H0e	H autocorrelation of lag 0 / weighted by atomic Sanderson electronegativities
66	H1e	H autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities
67	H2e	H autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities
68	H3e	H autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities
69	H4e	H autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities
70	H5e	H autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities
71	H6e	H autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities
72	H7e	H autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities
73	H8e	H autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities
74	HTe	H total index / weighted by atomic Sanderson electronegativities
75	HATS0e	leverage-weighted autocorrelation of lag 0 / weighted by atomic Sanderson electronegativities
76	HATS1e	leverage-weighted autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities
77	HATS2e	leverage-weighted autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities
78	HATS3e	leverage-weighted autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities
79	HATS4e	leverage-weighted autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities
80	HATS5e	leverage-weighted autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities
81	HATS6e	leverage-weighted autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities
82	HATS7e	leverage-weighted autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities
83	HATS8e	leverage-weighted autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities
84	HATSe	leverage-weighted total index / weighted by atomic Sanderson electronegativities
85	H0p	H autocorrelation of lag 0 / weighted by atomic polarizabilities
86	H1p	H autocorrelation of lag 1 / weighted by atomic polarizabilities
87	H2p	H autocorrelation of lag 2 / weighted by atomic polarizabilities
88	H3p	H autocorrelation of lag 3 / weighted by atomic polarizabilities
89	H4p	H autocorrelation of lag 4 / weighted by atomic polarizabilities
90	H5p	H autocorrelation of lag 5 / weighted by atomic polarizabilities
91	H6p	H autocorrelation of lag 6 / weighted by atomic polarizabilities
92	H7p	H autocorrelation of lag 7 / weighted by atomic polarizabilities
93	H8p	H autocorrelation of lag 8 / weighted by atomic polarizabilities
94	HTp	H total index / weighted by atomic polarizabilities
95	HATS0p	leverage-weighted autocorrelation of lag 0 / weighted by atomic polarizabilities
96	HATS1p	leverage-weighted autocorrelation of lag 1 / weighted by atomic polarizabilities
97	HATS2p	leverage-weighted autocorrelation of lag 2 / weighted by atomic polarizabilities
98	HATS3p	leverage-weighted autocorrelation of lag 3 / weighted by atomic polarizabilities
99	HATS4p	leverage-weighted autocorrelation of lag 4 / weighted by atomic polarizabilities
100	HATS5p	leverage-weighted autocorrelation of lag 5 / weighted by atomic polarizabilities
101	HATS6p	leverage-weighted autocorrelation of lag 6 / weighted by atomic polarizabilities
102	HATS7p	leverage-weighted autocorrelation of lag 7 / weighted by atomic polarizabilities
103	HATS8p	leverage-weighted autocorrelation of lag 8 / weighted by atomic polarizabilities
104	HATSp	leverage-weighted total index / weighted by atomic polarizabilities
105	RCON	Randic-type R matrix connectivity
106	RARS	R matrix average row sum
107	REIG	first eigenvalue of the R matrix
108	R1u	R autocorrelation of lag 1 / unweighted
109	R2u	R autocorrelation of lag 2 / unweighted
110	R3u	R autocorrelation of lag 3 / unweighted
111	R4u	R autocorrelation of lag 4 / unweighted
112	R5u	R autocorrelation of lag 5 / unweighted
113	R6u	R autocorrelation of lag 6 / unweighted
114	R7u	R autocorrelation of lag 7 / unweighted
115	R8u	R autocorrelation of lag 8 / unweighted
116	RTu	R total index / unweighted
117	R1u+	R maximal autocorrelation of lag 1 / unweighted
118	R2u+	R maximal autocorrelation of lag 2 / unweighted
119	R3u+	R maximal autocorrelation of lag 3 / unweighted
120	R4u+	R maximal autocorrelation of lag 4 / unweighted
121	R5u+	R maximal autocorrelation of lag 5 / unweighted
122	R6u+	R maximal autocorrelation of lag 6 / unweighted
123	R7u+	R maximal autocorrelation of lag 7 / unweighted
124	R8u+	R maximal autocorrelation of lag 8 / unweighted
125	RTu+	R maximal index / unweighted
126	R1m	R autocorrelation of lag 1 / weighted by atomic masses
127	R2m	R autocorrelation of lag 2 / weighted by atomic masses
128	R3m	R autocorrelation of lag 3 / weighted by atomic masses
129	R4m	R autocorrelation of lag 4 / weighted by atomic masses
130	R5m	R autocorrelation of lag 5 / weighted by atomic masses
131	R6m	R autocorrelation of lag 6 / weighted by atomic masses
132	R7m	R autocorrelation of lag 7 / weighted by atomic masses
133	R8m	R autocorrelation of lag 8 / weighted by atomic masses
134	RTm	R total index / weighted by atomic masses
135	R1m+	R maximal autocorrelation of lag 1 / weighted by atomic masses
136	R2m+	R maximal autocorrelation of lag 2 / weighted by atomic masses
137	R3m+	R maximal autocorrelation of lag 3 / weighted by atomic masses
138	R4m+	R maximal autocorrelation of lag 4 / weighted by atomic masses
139	R5m+	R maximal autocorrelation of lag 5 / weighted by atomic masses
140	R6m+	R maximal autocorrelation of lag 6 / weighted by atomic masses
141	R7m+	R maximal autocorrelation of lag 7 / weighted by atomic masses
142	R8m+	R maximal autocorrelation of lag 8 / weighted by atomic masses
143	RTm+	R maximal index / weighted by atomic masses
144	R1v	R autocorrelation of lag 1 / weighted by atomic van der Waals volumes
145	R2v	R autocorrelation of lag 2 / weighted by atomic van der Waals volumes
146	R3v	R autocorrelation of lag 3 / weighted by atomic van der Waals volumes
147	R4v	R autocorrelation of lag 4 / weighted by atomic van der Waals volumes
148	R5v	R autocorrelation of lag 5 / weighted by atomic van der Waals volumes
149	R6v	R autocorrelation of lag 6 / weighted by atomic van der Waals volumes
150	R7v	R autocorrelation of lag 7 / weighted by atomic van der Waals volumes
151	R8v	R autocorrelation of lag 8 / weighted by atomic van der Waals volumes
152	RTv	R total index / weighted by atomic van der Waals volumes
153	R1v+	R maximal autocorrelation of lag 1 / weighted by atomic van der Waals volumes
154	R2v+	R maximal autocorrelation of lag 2 / weighted by atomic van der Waals volumes
155	R3v+	R maximal autocorrelation of lag 3 / weighted by atomic van der Waals volumes
156	R4v+	R maximal autocorrelation of lag 4 / weighted by atomic van der Waals volumes
157	R5v+	R maximal autocorrelation of lag 5 / weighted by atomic van der Waals volumes
158	R6v+	R maximal autocorrelation of lag 6 / weighted by atomic van der Waals volumes
159	R7v+	R maximal autocorrelation of lag 7 / weighted by atomic van der Waals volumes
160	R8v+	R maximal autocorrelation of lag 8 / weighted by atomic van der Waals volumes
161	RTv+	R maximal index / weighted by atomic van der Waals volumes
162	R1e	R autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities
163	R2e	R autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities
164	R3e	R autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities
165	R4e	R autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities
166	R5e	R autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities
167	R6e	R autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities
168	R7e	R autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities
169	R8e	R autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities
170	RTe	R total index / weighted by atomic Sanderson electronegativities
171	R1e+	R maximal autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities
172	R2e+	R maximal autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities
173	R3e+	R maximal autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities
174	R4e+	R maximal autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities
175	R5e+	R maximal autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities
176	R6e+	R maximal autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities
177	R7e+	R maximal autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities
178	R8e+	R maximal autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities
179	RTe+	R maximal index / weighted by atomic Sanderson electronegativities
180	R1p	R autocorrelation of lag 1 / weighted by atomic polarizabilities
181	R2p	R autocorrelation of lag 2 / weighted by atomic polarizabilities
182	R3p	R autocorrelation of lag 3 / weighted by atomic polarizabilities
183	R4p	R autocorrelation of lag 4 / weighted by atomic polarizabilities
184	R5p	R autocorrelation of lag 5 / weighted by atomic polarizabilities
185	R6p	R autocorrelation of lag 6 / weighted by atomic polarizabilities
186	R7p	R autocorrelation of lag 7 / weighted by atomic polarizabilities
187	R8p	R autocorrelation of lag 8 / weighted by atomic polarizabilities
188	RTp	R total index / weighted by atomic polarizabilities
189	R1p+	R maximal autocorrelation of lag 1 / weighted by atomic polarizabilities
190	R2p+	R maximal autocorrelation of lag 2 / weighted by atomic polarizabilities
191	R3p+	R maximal autocorrelation of lag 3 / weighted by atomic polarizabilities
192	R4p+	R maximal autocorrelation of lag 4 / weighted by atomic polarizabilities
193	R5p+	R maximal autocorrelation of lag 5 / weighted by atomic polarizabilities
194	R6p+	R maximal autocorrelation of lag 6 / weighted by atomic polarizabilities
195	R7p+	R maximal autocorrelation of lag 7 / weighted by atomic polarizabilities
196	R8p+	R maximal autocorrelation of lag 8 / weighted by atomic polarizabilities
197	RTp+	R maximal index / weighted by atomic polarizabilities

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