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Combined 4D‐Fingerprint and Clustering Based Membrane‐Interaction QSAR Analyses for Constructing Consensus Caco‐2 Cell Permeation Virtual Screens  Osvaldo.

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Presentation on theme: "Combined 4D‐Fingerprint and Clustering Based Membrane‐Interaction QSAR Analyses for Constructing Consensus Caco‐2 Cell Permeation Virtual Screens  Osvaldo."— Presentation transcript:

1 Combined 4D‐Fingerprint and Clustering Based Membrane‐Interaction QSAR Analyses for Constructing Consensus Caco‐2 Cell Permeation Virtual Screens  Osvaldo A. Santos‐Filho, Anton J. Hopfinger  Journal of Pharmaceutical Sciences  Volume 97, Issue 1, Pages (January 2008) DOI: /jps.21086 Copyright © 2008 Wiley-Liss, Inc. Terms and Conditions

2 Figure 1 The chemical structure of a DMPC phospholipid molecule with an arbitrary atom numbering assignment. C1 and C2 denote the two aliphatic chains of a DMPC molecule. Journal of Pharmaceutical Sciences  , DOI: ( /jps.21086) Copyright © 2008 Wiley-Liss, Inc. Terms and Conditions

3 Figure 2 Top view of the monolayer assembly.
Journal of Pharmaceutical Sciences  , DOI: ( /jps.21086) Copyright © 2008 Wiley-Liss, Inc. Terms and Conditions

4 Figure 3 (a) A “side” view of an ethanol molecule inserted at three different positions in the DMPC model monolayer prior to the start of each of the three corresponding MDS used in the MI‐QSAR modeling. (b) The lowest energy geometry of a DMPC–ethanol complex in the MDS. Journal of Pharmaceutical Sciences  , DOI: ( /jps.21086) Copyright © 2008 Wiley-Liss, Inc. Terms and Conditions

5 Figure 4 Dendrogram of the data set. Test set molecules are indicated with (t). Journal of Pharmaceutical Sciences  , DOI: ( /jps.21086) Copyright © 2008 Wiley-Liss, Inc. Terms and Conditions

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