Virtual screen for candidate inhibitors of EBOLA virus infection

Calculation of molecular descriptors determining specific recognition and targeting between interacting biological molecules at distances >5 Å.

Electron-ion interaction potential (EIIP) is defined by ^[1,2,3]:

EIIP

(1)

Where Z^* is the average quasi-valence number (AQVN) determined by:

AQVN

(2)

where Z_i is the valence number of the i-th atomic component, n_i is the number of atoms of the i-th component, m is the number of atomic components in the molecule, and N is the total number of atoms. EIIP values calculated according to equations (1) and (2) are expressed in Rydberg units (Ry).

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Veljkovic V: A theoretical approach to preselection of carcinogens and chemical carcinogenesis. New York: Gordon & Breach. 1980.
Veljkovic V, Slavic I: Simple general-model pseudopotential. Phys Rev Lett. 1972; 29: 105-7.
Veljkovic V: The dependence of the Fermi energy on the atomic number. Phys Lett. 1973; 45A: 41-2.