Hydrogen Bond Acceptor and Donor Factors, Ca and Cd: New QSAR Descriptors

  • James W. McFarland
  • Oleg A. Raevsky
  • Wendell W. Wilkerson

Abstract

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).

Keywords

Permeability Urea Amide 

References

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Copyright information

© Springer Science+Business Media New York 2000

Authors and Affiliations

  • James W. McFarland
    • 1
  • Oleg A. Raevsky
    • 2
  • Wendell W. Wilkerson
    • 3
  1. 1.reckon.dat consultingOld LymeUSA
  2. 2.The Institute of Physiologically Active Compounds of the Russian Academy of SciencesChernogolovkaRussia
  3. 3.Dextron CorporationBearUSA

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