Adamson G W, Bawden D
J Chem Inf Comput Sci. 1975 Nov;15(4):215-20. doi: 10.1021/ci60004a006.
Fragment sets generated manually from Wiswesser Line Notation have been used to correlate the chemical structures of a group of 79 penicillins with their serum binding activity, using multiple regression analysis. Statistically significant correlations were found, with results in accordance with the generally accepted nature of the binding. Algorithmic methods for the generation of such fragment sets are proposed and the use of various structural representations for structure-property correlation within chemical information systems is discussed.
由威斯韦塞尔线式手动生成的片段集已被用于通过多元回归分析，将一组79种青霉素的化学结构与其血清结合活性相关联。发现了具有统计学意义的相关性，结果与普遍接受的结合性质一致。本文提出了生成此类片段集的算法方法，并讨论了在化学信息系统中使用各种结构表示进行结构-性质相关性分析的情况。
