CORRELATION-ANALYSIS AND H-BOND ABILITY IN FRAMEWORK OF QSARстатья
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Дата последнего поиска статьи во внешних источниках: 29 мая 2015 г.
Аннотация:In this report the possibility of calculation of H-bond factors using an empirical multiplicative approach is discussed. On the base of experimental data on enthalpy (DELTA-H) and (DELTA-G) of 936 complex formation in CCl4 the following equations were obtained: DELTA-H(DA) = 4.96(kJ/mole) E(D)E(A) and DELTA-G(DA) = 2.43(kJ/mole) C(D)C(A) + 5.7(kJ/mole), where E-enthalpy factor, C-free energy factor, D-proton donor, A- proton acceptor. Relationships between E(C) and substituent constants for some types of active sites were obtained. Examples of successful using of H-bond factors in QSAR modeling are given.