title: QSAR studies on piperazinylalkylisoxazole analogues selectively acting on dopamine D3 receptor by HQSAR and CoMFA.
abstract: QSAR studies for piperazinylalkylisoxazole analogues were conducted by hologram QSAR (HQSAR) and comparative molecular field analysis (CoMFA) to explain the binding affinities of 264 ligands acting on dopamine D(3) receptor. The HQSAR was assessed by r(2) value of 0.917 and cross validated q(2) value of 0.841. In the CoMFA, r(2) is 0.919 and cross validated q(2) is 0.727. The results provide the tools for predicting the affinity of related compounds and guiding the design of new ligands.
authors.affiliation: Biochemicals Research Center, Korea Institute of Science and Technology, PO Box 131, Cheongryang, 130-650, Seoul, South Korea.
authors.forename: Mi Young
authors.initials: MY
authors.lastname: Cha
authors.forename: In Young
authors.initials: IY
authors.lastname: Lee
authors.forename: Joo Hwan
authors.initials: JH
authors.lastname: Cha
authors.forename: Kyung Il
authors.initials: KI
authors.lastname: Choi
authors.forename: Yong Seo
authors.initials: YS
authors.lastname: Cho
authors.forename: Hun Yeong
authors.initials: HY
authors.lastname: Koh
authors.forename: Ae Nim
authors.initials: AN
authors.lastname: Pae
mesh_terms: D055598:Chemical Phenomena; D002627:Chemistry, Physical; D020650:Combinatorial Chemistry Techniques; D015259:Dopamine Agents / Q000138:chemical synthesis* / Q000494:pharmacology*; D007555:Isoxazoles / Q000138:chemical synthesis* / Q000494:pharmacology*; D008024:Ligands; D008958:Models, Molecular; D008968:Molecular Conformation; D010879:Piperazines / Q000138:chemical synthesis* / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship; D017448:Receptors, Dopamine D2 / Q000187:drug effects*; D050637:Receptors, Dopamine D3
chemical_list: D015259:Dopamine Agents; D007555:Isoxazoles; D008024:Ligands; D010879:Piperazines; D017448:Receptors, Dopamine D2; D050637:Receptors, Dopamine D3