Ligand-receptor interactions, computational approach

III. COMPUTATIONAL APPROACHES TO MODELING LIGAND-RECEPTOR INTERACTIONS... 

Despite such unquestionable progress, lead discovery by structure-based ligand design still faces several problems and limitations such as a lack of availability of 3D structures for the important group of membrane-bound receptors, or adequate computational approaches to reflect induced-fit in drug-reactor interactions. 

It is sometimes desirable not only to predict the struaure of a potentially active ligand, but also to perform rigorous quantitative calculations on the proposed ligand-receptor complex. Two major computational approaches have been used for such predictions interaction energy calculations and free energy perturbation techniques. Such calculations should take into account solvation effects because this is often a driving force in the interaction. 

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