Classification of piperazinylalkylisoxazole library by recursive partitioning

Hye Jung Kim; Woo Kyu Park; Seo Cho Yong; Tai No Kyoung; Yeong Koh Hun; Hyunah Choo; Nim Pae Ae

doi:10.5012/bkcs.2008.29.1.111

Classification of piperazinylalkylisoxazole library by recursive partitioning

Hye Jung Kim, Woo Kyu Park, Seo Cho Yong, Tai No Kyoung, Yeong Koh Hun, Hyunah Choo, Nim Pae Ae

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Abstract

A piperazinylalkylisoxazole library containing 86 compounds was constructed and evaluated for the binding affinities to dopamine (D₃) and serotonin (5-HT_2A/2C) receptor to develop antipsychotics. Dopamine antagonists (DA) showing selectivity for D3 receptor over the D2 receptor, serotonin antagonists (SA), and serotonindopamine dual antagonists (SDA) were identified based on their binding affinity and selectivity. The analogues were divided into three groups of 7 DAs (D₃), 33 SAs (5-HT _2A/2C), and 46 SDAs (D₃ and 5-HT_2A/2C). A classification model was generated for identifying structural characteristics of those antagonists with different affinity profiles. On the basis of the results from our previous study, we conducted the generation of the decision trees by the recursive-partitioning (RP) method using Cerius2 2D descriptors, and identified and interpreted the descriptors that discriminate in-house antipsychotic compounds.

Original language	English
Pages (from-to)	111-116
Number of pages	6
Journal	Bulletin of the Korean Chemical Society
Volume	29
Issue number	1
DOIs	https://doi.org/10.5012/bkcs.2008.29.1.111
Publication status	Published - 2008 Jan 20

All Science Journal Classification (ASJC) codes

Chemistry(all)

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10.5012/bkcs.2008.29.1.111

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title = "Classification of piperazinylalkylisoxazole library by recursive partitioning",

abstract = "A piperazinylalkylisoxazole library containing 86 compounds was constructed and evaluated for the binding affinities to dopamine (D3) and serotonin (5-HT2A/2C) receptor to develop antipsychotics. Dopamine antagonists (DA) showing selectivity for D3 receptor over the D2 receptor, serotonin antagonists (SA), and serotonindopamine dual antagonists (SDA) were identified based on their binding affinity and selectivity. The analogues were divided into three groups of 7 DAs (D3), 33 SAs (5-HT 2A/2C), and 46 SDAs (D3 and 5-HT2A/2C). A classification model was generated for identifying structural characteristics of those antagonists with different affinity profiles. On the basis of the results from our previous study, we conducted the generation of the decision trees by the recursive-partitioning (RP) method using Cerius2 2D descriptors, and identified and interpreted the descriptors that discriminate in-house antipsychotic compounds.",

author = "Kim, {Hye Jung} and Park, {Woo Kyu} and Yong, {Seo Cho} and Kyoung, {Tai No} and Hun, {Yeong Koh} and Hyunah Choo and Ae, {Nim Pae}",

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AU - Kim, Hye Jung

AU - Park, Woo Kyu

AU - Yong, Seo Cho

AU - Kyoung, Tai No

AU - Hun, Yeong Koh

AU - Choo, Hyunah

AU - Ae, Nim Pae

PY - 2008/1/20

Y1 - 2008/1/20

N2 - A piperazinylalkylisoxazole library containing 86 compounds was constructed and evaluated for the binding affinities to dopamine (D3) and serotonin (5-HT2A/2C) receptor to develop antipsychotics. Dopamine antagonists (DA) showing selectivity for D3 receptor over the D2 receptor, serotonin antagonists (SA), and serotonindopamine dual antagonists (SDA) were identified based on their binding affinity and selectivity. The analogues were divided into three groups of 7 DAs (D3), 33 SAs (5-HT 2A/2C), and 46 SDAs (D3 and 5-HT2A/2C). A classification model was generated for identifying structural characteristics of those antagonists with different affinity profiles. On the basis of the results from our previous study, we conducted the generation of the decision trees by the recursive-partitioning (RP) method using Cerius2 2D descriptors, and identified and interpreted the descriptors that discriminate in-house antipsychotic compounds.

AB - A piperazinylalkylisoxazole library containing 86 compounds was constructed and evaluated for the binding affinities to dopamine (D3) and serotonin (5-HT2A/2C) receptor to develop antipsychotics. Dopamine antagonists (DA) showing selectivity for D3 receptor over the D2 receptor, serotonin antagonists (SA), and serotonindopamine dual antagonists (SDA) were identified based on their binding affinity and selectivity. The analogues were divided into three groups of 7 DAs (D3), 33 SAs (5-HT 2A/2C), and 46 SDAs (D3 and 5-HT2A/2C). A classification model was generated for identifying structural characteristics of those antagonists with different affinity profiles. On the basis of the results from our previous study, we conducted the generation of the decision trees by the recursive-partitioning (RP) method using Cerius2 2D descriptors, and identified and interpreted the descriptors that discriminate in-house antipsychotic compounds.

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JO - Bulletin of the Korean Chemical Society

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Classification of piperazinylalkylisoxazole library by recursive partitioning

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