Similarity Searching in Files of Three-Dimensional Structures: Evaluation of Similarity Coefficients and Standardisation Methods for Field-Based Similarity Searching
作者:
D.B. Turner,
P. Willett,
A.M. Ferguson,
T.W. Heritage,
期刊:
SAR and QSAR in Environmental Research
(Taylor Available online 1995)
卷期:
Volume 3,
issue 2
页码: 101-130
ISSN:1062-936X
年代: 1995
DOI:10.1080/10629369508233998
出版商: Taylor & Francis Group
关键词: CoMFA;data standardisation;electrostatic fields;similarity metrics;similarity searching;steric fields
数据来源: Taylor
摘要:
There is increasing interest in the development of field-based, similarity-searching systems, in which a user's target structure is matched against the structures in a database to find those that are most similar to it, on the basis of some quantitative similarity measure. This paper describes an extended comparison of two of the major components of such a measure, the similarity coefficient and the standardisation method, when used with one common form of field-based data,viz.the steric and electrostatic fields used in a CoMFA analysis. Our results show that there is little difference between the performances of the various coefficients and standardisation methods when tested in simulated property-prediction experiments. Accordingly, any of the coefficients and standardisation methods are appropriate for use in a field-based similarity searching system.
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