从晶体数据库获取知识:迈向以知识为基础的分子场景分析方法

Frank H. Allen, R. Scott Rowland, Suzanne Fortier , Janice I. Glasgow
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引用次数: 11

摘要

三维模式识别和分类的统计和数值方法现在通常用于从快速增长的晶体数据库中获取结构知识。对这些方法进行了综述,并提出了一种用于晶体和分子知识存储的语义网络模型。知识库是分子场景分析的综合计算策略的核心:三维分子结构和分子相互作用的重建和解释。
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Knowledge acquisition from crystallographic databases: Towards a knowledge-based approach to molecular scene analysis

Statistical and numerical methods for 3D pattern recognition and classification are now commonly used to acquire structural knowledge from the rapidly growing crystallographic databases. These methods are reviewed, and a semantic network model is described for the storage of crystal and molecular knowledge. The knowledge base is central to an integrated computational strategy for molecular scene analysis: the reconstruction and interpretation of 3D molecular structures and molecular interactions.

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