Partitioning of Free Energies of Solvation into Fragment Contributions: Applications in Drug Design

  • J. Muñoz
  • X. Barril
  • F. J. Luque
  • J. L. Gelpí
  • M. Orozco
Part of the Mathematical and Computational Chemistry book series (MACC)

Abstract

It is recognised that solvation influences the activity of therapeutic agents at two different levels [1–6]: i) the binding with the receptor, and ii) the bioavailability of the drug in the organism. These aspects are complementary in drug discovery in the sense that lead optimisation should ideally concentrate on compounds having tight binding affinity and favorable ADME (absorption, distribution, metabolism, excretion) properties.

Keywords

Free Energy Partition Coefficient Solvation Free Energy Fractional Contribution Electrostatic Contribution 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Science+Business Media New York 2001

Authors and Affiliations

  • J. Muñoz
    • 1
  • X. Barril
    • 1
  • F. J. Luque
    • 1
  • J. L. Gelpí
    • 2
  • M. Orozco
    • 2
  1. 1.Departament de FisicoquímicaFacultat de FarmàciaBarcelonaSpain
  2. 2.Departament de Bioquímica i Biologia Molecular, Facultat de QuímicaUniversitat de BarcelonaBarcelonaSpain

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