Document Detail


Variability of molecular descriptors in compound databases revealed by Shannon entropy calculations
MedLine Citation:
PMID:  10850785     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
A method is introduced to calculate and compare the variability of molecular descriptors in compound databases. Descriptor variability analysis is based on histograms recording the distribution of molecular descriptors and calculation of Shannon entropy (SE), a metric originally applied in digital communication. SE values reflect the variability of descriptor settings. We have calculated a total of 92 molecular descriptors in the ACD and NCI databases and ranked them according to their variability. Significant differences in entropy are observed for a number of descriptors. However, the most variable descriptors are similar in the ACD and NCI databases. Such high-entropy descriptors are preferred tools to discriminate between compounds or account for the diversity of chemical libraries.
Authors:
Godden; Stahura; Bajorath
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Publication Detail:
Type:  JOURNAL ARTICLE    
Journal Detail:
Title:  Journal of chemical information and computer sciences     Volume:  40     ISSN:  0095-2338     ISO Abbreviation:  J Chem Inf Comput Sci     Publication Date:  2000 May 
Date Detail:
Created Date:  2000-06-10     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  7505012     Medline TA:  J Chem Inf Comput Sci     Country:  UNITED STATES    
Other Details:
Languages:  Eng     Pagination:  796-800     Citation Subset:  -    
Affiliation:
Computational Chemistry and Informatics, New Chemical Entities, Bothell, Washington 98011, USA.
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