Molecular Descriptors Family Project and Their Application on Structure-Property/Activity Relationships
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CONTRIBUTORS:
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CONFERENCE TITLE:
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CONF. LOCATION:
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None
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YEAR:
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2007
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PUB TYPE:
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Conference Paper
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SUBJECT(S):
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chemistry - biochemistry; informatics - applied; informatics - models implementation; mathematics - statistics; medicine - informatics
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DISCIPLINE:
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Chemistry
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HTTP:
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http://lori.academicdirect.org/works/?id=163
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LANGUAGE:
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English
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PUB ID:
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103-438-311
(Last edited on
2007/11/03 06:38:32 GMT-6)
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SPONSOR(S):
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ABSTRACT:
Our goal was to develop an online system able to construct a family of structure-based descriptors (from both geometrical and topological approaches without discrimination) in order to be used in a SAR procedure strengthened with a natural selection algorithm for obtaining best MDF-SAR model for given set of compounds and given property/activity.
A software package consisting from five computer programs running on a server generates MDF. A set of six computer programs were implemented for multivariate analysis. Another four software packages assess the MDF-SARs.
Our results are investigations of over 50 sets of chemical compounds.
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STATISTICS
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38
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