Hydrogen Bond Acceptor and Donor Factors, Ca and Cd: New QSAR Descriptors
Hydrogen bonding has been widely recognized as an important contributor to the forces binding a drug to its receptor, and also as one of the physical properties associated with lipophilicity and cell permeability. Until lately, H-bonding ability mainly has been described in QSAR problems by the use of indicator variables, e.g. the presence or absence of a H-bond donor (1 or 0). Over the past two decades, Raevsky and coworkers1 have prepared a large database (>12,000 entries) of thermodynamic measurements on H-bonding systems. From these data, the Russian team developed a method to estimate the H-bond acceptor and donor strengths of various chemical moieties. Both the thermodynamic database and the method are available as software called HYBOT (HYdrogen BOnd Thermodynamics).
KeywordsPermeability Urea Amide
- 1.O.A Raevsky, V. Grigor’ev, E. Mednikova, QSAR H-bonding descriptions, in: Trends in QSAR and Molecular Modelling 92, C.G Wermuth, ed., ESCOM, Leiden, (1993).Google Scholar
- 2.R.L Scheuplein, R.L Bronaugh, in: Biochemistry and Physiology of the Skin, L.A. Goldsmith, ed., Oxford University Press, Oxford (1983), p. 1255 ff.Google Scholar
- 4.E.J. Lien, C-QSAR Program, BioByte Corp. 201 West 4th St., Suite 204, Claremont, CA 91711, USA, Dataset name: BIO_1700.Google Scholar