Discovery of CNS-Like D3R-Selective Antagonists Using 3D Pharmacophore Guided Virtual Screening.

ABSTRACT: The dopamine D3 receptor is an important CNS target for the treatment of a variety of neurological diseases. Selective dopamine D3 receptor antagonists modulate the improvement of psychostimulant addiction and relapse. In this study, five and six featured pharmacophore models of D3R antagonists were generated and evaluated with the post-hoc score combining two survival scores of active and inactive. Among the Top 10 models, APRRR215 and AHPRRR104 were chosen based on the coefficient of determination (APRRR215: R²_training = 0.80; AHPRRR104: R²_training = 0.82) and predictability (APRRR215: Q²_test = 0.73, R²_predictive = 0.82; AHPRRR104: Q²_test = 0.86, R²_predictive = 0.74) of their 3D-quantitative structure⁻activity relationship

SUBMITTER: Lee JH 

PROVIDER: S-EPMC6222863 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature