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Editorial
On Outliers and Activity Cliffs
Why QSAR Often Disappoints
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This article has been cited by 44 ACS Journal articles (5 most recent appear below).
Exploring Activity Cliffs in Medicinal Chemistry
Dagmar Stumpfe and Jürgen BajorathJournal of Medicinal Chemistry2012 Article ASAPExploring Activity Cliffs in Medicinal Chemistry
Dagmar Stumpfe and Jürgen BajorathJournal of Medicinal Chemistry2012 Article ASAP
Assessing the Confidence Level of Public Domain Compound Activity Data and the Impact of Alternative Potency Measurements on SAR Analysis
Dagmar Stumpfe and Jürgen BajorathJournal of Chemical Information and Modeling2011 51 (12), 3131-3137Assessing the Confidence Level of Public Domain Compound Activity Data and the Impact of Alternative Potency Measurements on SAR Analysis
Dagmar Stumpfe and Jürgen BajorathJournal of Chemical Information and Modeling2011 51 (12), 3131-3137Publicly available compound activity data have been analyzed to distinguish between compounds for which single or multiple potency measurements were available and gain insight into data confidence levels. Different potency measurements with defined end ...
Determining the Degree of Randomness of Descriptors in Linear Regression Equations with Respect to the Data Size
Michael C. HutterJournal of Chemical Information and Modeling2011 51 (12), 3099-3104Determining the Degree of Randomness of Descriptors in Linear Regression Equations with Respect to the Data Size
Michael C. HutterJournal of Chemical Information and Modeling2011 51 (12), 3099-3104Linear regression equations suffer from the curse of dimensionality that leads to overfitting and accidental correlation, particularly for small data sets and when many variables are present. This can lead to cases where descriptors based on random ...
Exploration of the Topology of Chemical Spaces with Network Measures
Michael P. Krein and N. SukumarThe Journal of Physical Chemistry A2011 115 (45), 12905-12918Exploration of the Topology of Chemical Spaces with Network Measures
Michael P. Krein and N. SukumarThe Journal of Physical Chemistry A2011 115 (45), 12905-12918Discontinuous changes in molecular structure (resulting from continuous transformations of molecular coordinates) lead to changes in chemical properties and biological activities that chemists attempt to describe through structure–activity or structure–...
Multitarget Structure–Activity Relationships Characterized by Activity-Difference Maps and Consensus Similarity Measure
José L. Medina-Franco, Austin B. Yongye, Jaime Pérez-Villanueva, Richard A. Houghten, and Karina Martínez-MayorgaJournal of Chemical Information and Modeling2011 51 (9), 2427-2439Multitarget Structure–Activity Relationships Characterized by Activity-Difference Maps and Consensus Similarity Measure
José L. Medina-Franco, Austin B. Yongye, Jaime Pérez-Villanueva, Richard A. Houghten, and Karina Martínez-MayorgaJournal of Chemical Information and Modeling2011 51 (9), 2427-2439Dual and triple activity-difference (DAD/TAD) maps are tools for the systematic characterization of structure–activity relationships (SAR) of compound data sets screened against two or three targets. DAD and TAD maps are two- and three- dimensional ...
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- Published In Issue July 24, 2006
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