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Drug design hydrogen-bonding scaleстатья
- Авторы: Raevskii O.A., Grigor'ev V.U., Solov'ev V.P., Kireev D.B., Sapegin A.M., Zefirov N.S.
- Журнал: Pharmacochemistry Library
- Том: 16
- Номер: QSAR: Ration. Approaches Des. Bioact. Compd.
- Год издания: 1991
- Первая страница: 135
- Последняя страница: 138
- Аннотация: QSAR studies should take into account the H-bonds present.. To be useful in QSAR the H-bonding ability of chems. should be represented quant. In this work an approach to empirical computation of the H-bond thermodn. values is based on the multiplicativity principle by means of factors (Ei(Ej) and Ci(Cj), which present the quant. measure of contribution from each compd. to enthalpy (О”H) and free energy (О”G) of H-complexes. The applicability of this principle was verified on large set of exptl. data on thermodn. of H-complexes. The set of novel H-bonding descriptors was derived from donor(acceptor) factors. These descriptors were used in programs CLARAS and DNESTR. The QSAR models obtained using the factors were good.
- Добавил в систему: Соловьев Виталий Петрович