1. Editorial

   • Terry Stouch
   • Peter Willett

   Editorial Notes 06 March 2007 Pages: 1 - 2

2. Comparative QSAR studies on PAMPA/modified PAMPA for high throughput profiling of drug absorption potential with respect to Caco-2 cells and human intestinal absorption

   • Rajeshwar P. Verma
   • Corwin Hansch
   • Cynthia D. Selassie

   Original Paper 26 January 2007 Pages: 3 - 22

   

3. Pushing the boundaries of 3D-QSAR

   • Richard D. Cramer
   • Bernd Wendt

   Original Paper 26 January 2007 Pages: 23 - 32

   

4. Modeling chemical reactions for drug design

   • Johann Gasteiger

   Original Paper 25 January 2007 Pages: 33 - 52

   

5. Evaluation of machine-learning methods for ligand-based virtual screening

   • Beining Chen
   • Robert F. Harrison
   • Nikolaus Stiefl

   Original Paper 05 January 2007 Pages: 53 - 62

   

6. Outliers in SAR and QSAR: Is unusual binding mode a possible source of outliers?

   • Ki Hwan Kim

   Special Issue: Yvonne Martin Retirement 03 March 2007 Pages: 63 - 86

   

7. kScore: a novel machine learning approach that is not dependent on the data structure of the training set

   • Scott Oloff
   • Ingo Muegge

   Original Paper 28 February 2007 Pages: 87 - 95

   

8. Antitumor Agents 252. Application of validated QSAR models to database mining: discovery of novel tylophorine derivatives as potential anticancer agents

   • Shuxing Zhang
   • Linyi Wei
   • Alexander Tropsha

   Original Paper 06 March 2007 Pages: 97 - 112

   

9. Lead-like, drug-like or “Pub-like”: how different are they?

   • Tudor I. Oprea
   • Tharun Kumar Allu
   • Cristian G. Bologa

   Original Paper 28 February 2007 Pages: 113 - 119

10. Design and characterization of an engineered gp41 protein from human immunodeficiency virus-1 as a tool for drug discovery

    • Kent D. Stewart
    • Kevin Steffy
    • Akhter Molla

    Original Paper 09 February 2007 Pages: 121 - 130

    

11. Improved estimation of ligand–macromolecule binding affinities by linear response approach using a combination of multi-mode MD simulation and QM/MM methods

    • Akash Khandelwal
    • Stefan Balaz

    Original Paper 28 February 2007 Pages: 131 - 137

    

12. Enhancement of chemical rules for predicting compound reactivity towards protein thiol groups

    • James T. Metz
    • Jeffrey R. Huth
    • Philip J. Hajduk

    Original Paper 06 March 2007 Pages: 139 - 144