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

Abstract

Abstract 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.