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首页> 外文会议>17th European symposium on computer aided process engineering >Modelling the Inhibition Activity on CarbonicAnhydrase I of Some Substituted Thiadiazole- andThiadiazoline- Disulfonamides: Integration ofStructure Information
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Modelling the Inhibition Activity on CarbonicAnhydrase I of Some Substituted Thiadiazole- andThiadiazoline- Disulfonamides: Integration ofStructure Information

机译：模拟一些取代的噻二唑和噻二唑啉二磺酰胺对碳酸酐酶I的抑制活性：结构信息的整合

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摘要

A structure-activity relationships based on an original molecular descriptorsfamily method has been developed and applied on a sample of substituted 1,3,4-thiadiazole- and 1,3,4-thiadiazoline-disulfonamides. Forty compounds werestudied for their inhibition activity on carbonic anhydrase I. The moleculardescriptors family was generated based on complex information obtained fromcompounds structure. The structure-activity relationships models were builtusing the generated descriptors. Significant models with best performances inestimation were identified. The prediction abilities of two multivariate modelswere analyzed, and the correlation coefficients were compared with thecorrelation coefficients obtained by previously reported models. The resultsrevealed that the molecular descriptors family on structure-activity relationshipsis a useful approach in characterization of inhibition activity on carbonicanhydrase I of studied substituted 1,3,4-thiadiazole- and 1,3,4-thiadiazolinedisulfonamides.
机译：基于原始分子描述符的构效关系 已经开发了族方法，并将其应用于取代的1,3,4-样品 噻二唑和1,3,4-噻二唑啉-二磺酰胺共有40种化合物 研究了它们对碳酸酐酶I的抑制活性。 描述符族是基于从以下位置获得的复杂信息生成的 化合物的结构。建立了结构-活动关系模型 使用生成的描述符。具有以下最佳性能的重要模型 确定了估计。两种多元模型的预测能力 进行分析，并将相关系数与 通过先前报告的模型获得的相关系数。结果 揭示了分子描述符家族对结构-活性关系的影响 在表征对碳的抑制活性方面是一种有用的方法 被研究的取代的1,3,4-噻二唑-和1,3,4-噻二唑啉二磺酰胺的酸酐酶I。

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