QSAR studies on piperazinylalkylisoxazole analogues selectively acting on dopamine D3 receptor by HQSAR and CoMFA.
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.
Cha
Mi Young
MY
Biochemicals Research Center, Korea Institute of Science and Technology, PO Box 131, Cheongryang, 130-650, Seoul, South Korea.
Lee
In Young
IY
Cha
Joo Hwan
JH
Choi
Kyung Il
KI
Cho
Yong Seo
YS
Koh
Hun Yeong
HY
Pae
Ae Nim
AN
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
D015259:Dopamine Agents; D007555:Isoxazoles; D008024:Ligands; D010879:Piperazines; D017448:Receptors, Dopamine D2; D050637:Receptors, Dopamine D3