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Improving structure...
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Jacobsson, MicaelUppsala universitet, Avdelningen för organisk farmaceutisk kemi
(författare)
Improving structure-based virtual screening by multivariate analysis of scoring data
- Artikel/kapitelEngelska2003
Förlag, utgivningsår, omfång ...
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2003-11-20
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American Chemical Society (ACS),2003
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printrdacarrier
Nummerbeteckningar
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LIBRIS-ID:oai:DiVA.org:kth-221507
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-221507URI
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https://doi.org/10.1021/jm030896tDOI
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Språk:engelska
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Sammanfattning på:engelska
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Ämneskategori:ref swepub-contenttype
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Ämneskategori:art swepub-publicationtype
Anmärkningar
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QC 20180119
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hree different multivariate statistical methods, PLS discriminant analysis, rule-based methods, and Bayesian classification, have been applied to multidimensional scoring data from four different target proteins: estrogen receptor alpha (ERalpha), matrix metalloprotease 3 (MMP3), factor Xa (fXa), and acetylcholine esterase (AChE). The purpose was to build classifiers able to discriminate between active and inactive compounds, given a structure-based virtual screen. Seven different scoring functions were used to generate the scoring matrices. The classifiers were compared to classical consensus scoring and single scoring functions. The classifiers show a superior performance, with rule-based methods being most effective. The precision of correctly predicting an active compound is about 90% for three of the targets and about 25% for acetylcholine esterase. On the basis of these results, a new two-stage approach is suggested for structure-based virtual screening where limited activity information is available.
Ämnesord och genrebeteckningar
Biuppslag (personer, institutioner, konferenser, titlar ...)
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Lidén, Per
(författare)
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Stjernschantz, Eva
(författare)
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Boström, HenrikStockholm University, Sweden(Swepub:kth)u1r0rr47
(författare)
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Norinder, Ulf
(författare)
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Uppsala universitet, Avdelningen för organisk farmaceutisk kemiStockholm University, Sweden
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:Journal of Medicinal Chemistry: American Chemical Society (ACS)46:26, s. 5781-57890022-26231520-4804
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