ESTATE

Summary

Electro-topological state indices combine electronic and graph-topologic= al information about a compound. They were introduced by Lowel H. Hall and = Lemont B. Kier in the 1990s.

Theory

The Estate index $S i <= /sub> =3D I i + =CE=94 i=$ of the i-th atom is the sum of its in= trinsic state $I i <= /span> and a perturbation term =CE=94 i . The intrinsic state is calculated as$

where $N i is the principal quantum number for the valence shell of the atom, a= nd and =CE=B4 i are molecular connectivity delta v= alues. =CE=B4 i =3D = =CF=83 i =E2=88=92 h i equals the number of neighbors in the structure graph, and= . Here, = =CF=83 i is the number of electrons in = =CF=83 orbitals, h i is the number of bonded = hydrogens, is the number of valenc= e electrons, =CF=80 i is the number of electrons in =CF=80 orbitals, and n i is the number of electrons in lone pairs. The differe= nce =CE=B4 v =E2=88=92= =CE=B4 is proportional to valence state electronegativity. The= perturbation state is a sum over the intrinsic states of the atoms neighbo= rs, weighted by their squared topological distance:$

.

Estate indices have later been extended to hydrogen atoms and bonds.

Descriptors

EState indices are separated on atom/bond type. In addition to indices, = it is also possible to select E-state counts, which correspond to counts of= atom or bond types according to the respective indices.

EState indices encode electronic and topological information, and have p= roven useful in the establishment of QSAR and QSPR models.

Options

Aromatize structures -- Whether to aromatize compo= unds, and which aromatization method to use.
Atom indices -- Whether to calculate atom e-state indices (intrinsic + perturb= ation term).
Bond indices -- Whether to calculat= e bond e-state indices (intrinsic + perturbation term).
Atom c= ounts -- Whether to include counts of atom types.
Bond counts -- Whether to include counts of bond types.

Reference

Lowell H. Hall, Lemont B. Kier: An atom-centered index for drug QSAR mo= dels. In Bernard Testa (editor): Advance in Drug Design, vol. 22, Academic = Press, 1992.

Lowell H. Hall, Lemont B. Kier: Electrotopological state indices for at= om types: A novel combination of electronic, topological, and valence state= information, Journal of Chemical Information and Computer Sciences 35(6): = 1039-1045, American Chemical Society, 1995. ArticleID Q5388.

Lowell H. Hall, Lemont B. Kier, Briscoe B. Brown: Molecular similarity = based on novel atom-type electrotopological state indices, Journal of Chemi= cal Information and Computer Sciences 35(6): 1074-1080, American Chemical S= ociety, 1995.

Lowell H. Hall, Lemont B. Kier: Molecular Structure Description: The El= ectrotopological State, Academic Press, 1999.

See this page for an extensive b= ibliography on Estate indices.

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