Virtual Screening Using Binary Kernel Discrimination:  Effect of Noisy Training Data and the Optimization of Performance

Binary kernel discrimination (BKD) uses a training set of compounds, for which structural and qualitative activity data are available, to produce a model that can then be applied to the structures of other compounds in order to predict their likely activity. Experiments with the MDL Drug Data Report...

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Veröffentlicht in:	Journal of chemical information and modeling 2006-03, Vol.46 (2), p.478-486
Hauptverfasser:	Chen, Beining, Harrison, Robert F, Pasupa, Kitsuchart, Willett, Peter, Wilton, David J, Wood, David J, Lewell, Xiao Qing
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Artificial Intelligence Data analysis Data Interpretation, Statistical Databases as Topic Drug Design Drug Evaluation, Preclinical - methods Models, Chemical Optimization techniques Structure-Activity Relationship Virtual networks
Online-Zugang:	Volltext
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