Abstract: Fast and precise prediction of the receptor-ligand binding constant is an important aspect of structure-based drug design. Almost all de novo design methods or 3D database search methods tend to structure generation instead of structure evaluation. In this article, epididymal retinoic acid binding protein (ERABP) was used as a template to simulate the interaction between retinoids and their receptor. We deduced an equation predicting the drug-receptor binding constant. Furthermore, the conformers after docking were used in CoMFA analysis to get a pharmacophore model of this series of compounds.

Key words: Retinoids, DOCK, CoMFA