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Träfflista för sökning "WFRF:(Stjernschantz Eva) srt2:(2003)"

Search: WFRF:(Stjernschantz Eva) > (2003)

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  • Jacobsson, Micael, et al. (author)
  • Improving structure-based virtual screening by multivariate analysis of scoring data
  • 2003
  • In: Journal of Medicinal Chemistry. - : American Chemical Society (ACS). - 0022-2623 .- 1520-4804. ; 46:26, s. 5781-5789
  • Journal article (peer-reviewed)abstract
    • 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.
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  • Result 1-2 of 2
Type of publication
journal article (2)
Type of content
peer-reviewed (2)
Author/Editor
Boström, Henrik (2)
Norinder, Ulf (2)
Lidén, Per (2)
Jacobsson, Micael (2)
Stjernschantz, Eva (2)
University
Royal Institute of Technology (1)
Uppsala University (1)
Language
English (1)
Undefined language (1)
Research subject (UKÄ/SCB)
Natural sciences (1)
Medical and Health Sciences (1)
Year
2003 (2)Undo refine

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