Abstract：
:The applicability and scope of 3D QSAR methods (CoMFA, CoMSIA) to screen databases are examined. A protocol requiring minimal user intervention has been established to align training and test set molecules using FlexS. As model system isozymes of human carbonic anhydrase (hCA) are used, all results are exemplified studying affinity toward hCA II and selectivity between hCA I and II. The predictive power of the obtained models is assessed through prediction of 663 compounds not included in the training set and compared to 2D QSAR models derived from fragment (MACCS) or property (VSA) based descriptors. The predictive power is evaluated with respect to the following criteria: the numerical, concerning the absolute accuracy of prediction, and the categorical, characterizing the ability to assign a compound to the correct activity class.
journal_name
J Chem Inf Modeljournal_title
Journal of chemical information and modelingauthors
Hillebrecht A,Klebe Gdoi
10.1021/ci7002945subject
Has Abstractpub_date
2008-02-01 00:00:00pages
384-96issue
2eissn
1549-9596issn
1549-960Xjournal_volume
48pub_type
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journal_title：Journal of chemical information and modeling
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journal_title：Journal of chemical information and modeling
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更新日期：2006-09-01 00:00:00
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journal_title：Journal of chemical information and modeling
pub_type： 杂志文章
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更新日期：2009-07-01 00:00:00
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journal_title：Journal of chemical information and modeling
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journal_title：Journal of chemical information and modeling
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journal_title：Journal of chemical information and modeling
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