Razi Journal of Medical Sciences

Elucidation of how the thermodynamic parameters are determined by the molecular structures in a bimolecular interactions is becoming a fundamental driving force in the rational design of drugs. If we can determine the structure of the target and the potential drug we should be able to predict the equilibrium constant for their interaction based on simple relationships. With this information the temporally and financially expensive process of synthesis and affinity determination of lead compounds can be dramaticallyl~duced

Using a series systems for which highly refined structural information is available the thermodynamic effect of interfacial water has been investigated. Based on this work we are able to draw conclusions on how water may be important in drug design.