喹诺酮类抗菌剂的计算机自动结构评估
Computer automated structure evaluation of quinolone antibacterial agents.
作者信息
Klopman G, Macina O T, Levinson M E, Rosenkranz H S
机构信息
Department of Chemistry, Case Western Reserve University, Cleveland, Ohio 44106.
出版信息
Antimicrob Agents Chemother. 1987 Nov;31(11):1831-40. doi: 10.1128/AAC.31.11.1831.
Abstract
The Computer Automated Structure Evaluation (CASE) program was used to study a series of quinolone antibacterial agents for which experimental data pertaining to DNA gyrase inhibition as well as MICs against several strains of gram-positive and gram-negative bacteria are available. The result of the analysis was the automatic generation of molecular fragments relevant to the respective biological endpoints. The potential significance of these major activating-inactivating fragments to the biological activity is discussed.
摘要
使用计算机自动结构评估（CASE）程序研究了一系列喹诺酮类抗菌剂，这些抗菌剂有关于DNA促旋酶抑制的实验数据以及针对几种革兰氏阳性和革兰氏阴性细菌菌株的最低抑菌浓度（MIC）。分析结果是自动生成与各个生物学终点相关的分子片段。讨论了这些主要的激活-失活片段对生物活性的潜在意义。
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