Calorimetry and thermodynamics in drug design.
Modern instrumentation for calorimetry permits direct determination of enthalpy values for binding reactions and conformational transitions in biomolecules. Complete thermodynamic profiles consisting of free energy, enthalpy, and entropy may be obtained for reactions of interest in a relatively straightforward manner. Such profiles are of enormous value in drug design because they provide information about the balance of driving forces that cannot be obtained from structural or computational methods alone. This perspective shows several examples of the insight provided by thermodynamic data in drug design.
James Graham Brown Cancer Center, University of Louisville, Louisville, Kentucky 40202, USA. j.chaires@louisville.edu
Jonathan B
JB
Chaires
D001665:Binding Sites; D001704:Biopolymers / Q000737:chemistry*; D002151:Calorimetry / Q000639:trends*; D003198:Computer Simulation; D015195:Drug Design; D008956:Models, Chemical; D008968:Molecular Conformation; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D013816:Thermodynamics
D001704:Biopolymers; D004364:Pharmaceutical Preparations