The three-dimensional structure models of CCK1 receptor was built by homology method, and then refined using molecular dynamics method. The optimazation of the models into “agonist-bound” and “antagonist-bound” were using training set compounds docking for CCK1 receptor models, respectively. Agonists’ test set was docked into “agonist-bound” model and antagonists’ test set was docked into “antagonist-bound” model using DOCK program. There was a good linear relationship between dock scores and the experiment affinities. Such works highlighted the rational structures for “agonist-bound” and “antagonist-bound” CCK1 receptor models, which can be used for vitual screening to discover more potent compounds.

Key words: CCK1 receptor, agonist, antagonist, homology modeling, molecular docking