Scoring Functions and Modeling of Structure-Activity Relationships for Cannabinoid Receptors

摘要

Computer-aided drug design could help much in the field of bioinformatics and biomedical engineering if there is a good model of CB1 and CB2 receptors and a suitable algorithm for the obtained ligand-receptor complex. The purpose of this article is to find the most appropriate scoring function and model for docking between cannabinoid ligands and cannabinoid receptors that correlate well with the data from biological activity of the compounds. The analysis of the obtained results indicates that the values of the ChemScore function correlate with the biological activity data at the highest degree and obtained correlation has a biological sense. This combination will allow us to test virtually a large number of potential cannabinoid ligands.