A comparative study of binding affinities for 6,7-dimethoxy-4-pyrrolidylquinazolines as phosphodiesterase 10A inhibitors using the linear interaction energy method
Binding affinity models based on the linear interaction energy (LIE) scheme were built for PDE10 inhibitors. The best model was obtained based on the 4HEU structure with an RMSE of 0.52 kcal/mol (R2=0.86) for the test set. The applicability domain was investigated. Use of the best models guided a similarity search resulting in interesting new hits for further lead optimization.
binding affinity phosphodiesterase 10a linear interaction energy schizophrenia pyrrolidylquinazoline virtual screening and applicability domain