title: Novel computational models for predicting dopamine interactions.
abstract: Dopamine is a crucial neurotransmitter responsible for functioning and maintenance of the nervous system. Dopamine has also been implicated in a number of diseases including schizophrenia, Parkinson's disease and drug addiction. Dopamine agonists are used in early Parkinson's disease treatment. Dopamine antagonists suppress schizophrenia. Therefore, molecules modulating dopamine receptors activity are vastly important for understanding the nervous system functioning and for the treatment of neurological diseases. In this study we describe novel computational models that efficiently predict binding affinity of the existing small molecule dopamine analogs to dopamine receptor. The model provides the set of molecular descriptors that can be used for the development of new small molecule dopamine agonists.
authors.affiliation: Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA. katritzky@chem.ufl.edu
authors.forename: Alan R
authors.initials: AR
authors.lastname: Katritzky
authors.forename: Dimitar A
authors.initials: DA
authors.lastname: Dobchev
authors.forename: Iva B
authors.initials: IB
authors.lastname: Stoyanova-Slavova
authors.forename: Minati
authors.initials: M
authors.lastname: Kuanar
authors.forename: Maxim M
authors.initials: MM
authors.lastname: Bespalov
authors.forename: Mati
authors.initials: M
authors.lastname: Karelson
authors.forename: Mart
authors.initials: M
authors.lastname: Saarma
mesh_terms: D000818:Animals; D003198:Computer Simulation; D004298:Dopamine / Q000737:chemistry / Q000502:physiology*; D015259:Dopamine Agents / Q000737:chemistry / Q000493:pharmacokinetics; D008956:Models, Chemical; D017711:Nonlinear Dynamics; D011237:Predictive Value of Tests; D011485:Protein Binding / Q000187:drug effects; D011954:Receptors, Dopamine / Q000502:physiology; D015203:Reproducibility of Results
chemical_list: D015259:Dopamine Agents; D011954:Receptors, Dopamine; D004298:Dopamine