Properties of known drugs. 2. Side chains.
摘要：
We continue our study of the common features present in drug molecules by looking in detail at drug side chains. Using shape description methods, we divide a database of commercially available drugs into a list of common drug side chains. On the basis of the atom pair shape descriptor (taking into account atom type, hybridization, and bond order), there are 1246 different side chains among the 5090 compounds analyzed. The average number of side chains per molecule is 4, and the average number of heavy atoms per side chain is 2. If we ignore the carbonyl side chain, then there are approximately 15000 occurrences of side chains. Of these 15000 approximately 11000 are from the "top 20" group of side chains. This suggests that the diversity that side chains provide to drug molecules is quite low. We discuss ways that this work could be used to provide guidance for molecular design efforts.
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关键词：
Chemistry, Pharmaceutical Pharmaceutical Preparations chemistry Pharmaceutical Preparations 化学, 药物
DOI：
10.1021/jm9903996
被引量：
年份：
1999
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