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首页> 外文期刊>European Journal of Medicinal Chemistry: Chimie Therapeutique >Application of desirability-based multi(bi)-objective optimization in the design of selective arylpiperazine derivates for the 5-HT1A serotonin receptor.
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Application of desirability-based multi(bi)-objective optimization in the design of selective arylpiperazine derivates for the 5-HT1A serotonin receptor.

机译：基于需求的多（双）目标优化在5-HT1A血清素受体选择性芳基哌嗪衍生物设计中的应用。

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摘要

The multiobjective optimization technique based on the desirability estimation of several interrelated responses (MOOP-DESIRE) has been recently applied to quantitative structure-activity relationship (QSAR) studies. However, the advantage of applying this new methodology to the study of selectivity and affinity to competitive targets has been little explored. We used the MOOP-DESIRE methodology and a variation of this, to study the arylpiperazine derivates that could interact with 5-HT(1A) and 5-HT(2A), serotonin receptor subtypes with the objective of designing more selective molecules for the 5-HT(1A) receptor. We did show that the model results are in agreement with the available pharmacophore descriptions, guaranteeing an appropriate structural correlation and proving the methodology, as a useful tool for the important problem of selective drug design.
机译：最近，将基于几个相互关联的响应的合意性估计的多目标优化技术（MOOP-DESIRE）应用于定量构效关系（QSAR）研究。但是，几乎没有研究过将这种新方法应用于竞争性目标的选择性和亲和性研究的优势。我们使用了MOOP-DESIRE方法及其变体，研究了可以与5-HT（1A）和5-HT（2A）5-羟色胺受体亚型相互作用的芳基哌嗪衍生物，目的是为5种设计更多选择性的分子-HT（1A）受体。我们确实表明模型结果与可用的药效团描述相符，从而保证了适当的结构相关性并证明了方法学，作为解决选择性药物设计重要问题的有用工具。

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