CLUSMOL:分子概念聚类系统

Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI:10.1016/0898-5529(89)90019-5

Takashi Okada , W.Todd Wipke ∗

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引用次数: 13

摘要

CLUSMOL旨在通过创建分类树来概念化化学家对一组分子的理解，其中结构相似的分子被放置在紧密的叶节点中，而中间节点代表节点下叶结构的最大共同子结构。该系统在一些抗生素上进行了测试，结果表明该系统可用于药物设计中的铅结构识别。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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CLUSMOL: A system for the conceptual clustering of molecules

CLUSMOL is designed to conceptualize the chemist's understanding of a group of molecules, by creating taxonomic trees, in which structurally similar molecules are placed in the close leaf nodes, while the intermediary nodes represent the maximal common substructures for the leaf structures under the node. The system is tested on some antibiotics and shown to be useful for lead structure recognition in drug design.

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