Using Theoretical Descriptors in Quantitative Structure-Activity Relationships: Opiate Receptor Activity by Fentanyl-like Compounds

The number of applications of computational techniques to medicinal chemistry is growing rapidly. Quantitative Structure-Activity Relationships (QSAR) have been used very successfully to correlate structural features to biological activities. A type of QSAR, Linear Solvation Energy Relationships (LSER) has been used to correlate a large number and wide variety of biological properties. Famini and Wilson have developed a theoretical extension of the LSER, called the TLSER, that incorporates only computationally derived descriptors. We have applied the TLSER methodology to a series of fentanyl-like compounds that exhibit activity at the opiate receptor. TLSER correlations of the entire data set, as well as specific subsets are considered.