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.
MeSH terms
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Chemical Phenomena
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Chemistry, Physical
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Combinatorial Chemistry Techniques
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Dopamine Agents / chemical synthesis*
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Dopamine Agents / pharmacology*
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Isoxazoles / chemical synthesis*
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Isoxazoles / pharmacology*
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Ligands
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Models, Molecular
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Molecular Conformation
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Piperazines / chemical synthesis*
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Piperazines / pharmacology*
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Quantitative Structure-Activity Relationship
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Receptors, Dopamine D2 / drug effects*
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Receptors, Dopamine D3
Substances
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Dopamine Agents
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Isoxazoles
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Ligands
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Piperazines
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Receptors, Dopamine D2
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Receptors, Dopamine D3