3-芳基恶唑烷-2-酮类抗菌剂的定量构效关系
QSPR of 3-aryloxazolidin-2-one antibacterials.
作者信息
Katritzky Alan R, Fara Dan C, Karelson Mati
机构信息
Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, PO Box 117200, Gainesville, FL 32611, USA.
出版信息
Bioorg Med Chem. 2004 Jun 1;12(11):3027-35. doi: 10.1016/j.bmc.2004.03.013.
A QSPR treatment has been applied to a data set consisting of 60 3-aryloxazolidin-2-one antibacterials to relate the in vitro minimum inhibitory concentration (MIC) (required to inhibiting growth of S. aureus) with theoretical molecular and fragment descriptors. The treatment using codessa pro descriptors leads to a seven-parameter model with r2 = 0.820 and r2cv = 0.758.
一种定量构效关系（QSPR）方法已应用于一个由60种3-芳基恶唑烷-2-酮类抗菌剂组成的数据集，以关联体外最小抑菌浓度（MIC）（抑制金黄色葡萄球菌生长所需）与理论分子和片段描述符。使用Codessa Pro描述符进行的处理得到了一个七参数模型，r2 = 0.820，r2cv = 0.758。
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