1. In silico ADME/Tox: why models fail

   • Terry R. Stouch
   • James R. Kenyon
   • Yi Li

   OriginalPaper Pages: 83 - 92

2. Ligand binding to domain-3 of human serum albumin: a chemometric analysis

   • Philip J. Hajduk
   • Renaldo Mendoza
   • Yvonne C. Martin

   OriginalPaper Pages: 93 - 102

3. QSAR modeling of β-lactam binding to human serum proteins

   • L. Mark Hall
   • Lowell H. Hall
   • Lemont B. Kier

   OriginalPaper Pages: 103 - 118

4. In silico prediction of drug toxicity

   • John C. Dearden

   OriginalPaper Pages: 119 - 127

5. On the detection of multiple-binding modes of ligands to proteins, from biological, structural, and modeling data

   • Paul J. Lewis
   • Marc de Jonge
   • Chih Ho

   OriginalPaper Pages: 129 - 134

6. Superimposition evaluation of ecdysteroid agonist chemotypes through multidimensional QSAR

   • Robert E. Hormann
   • Laurence Dinan
   • Pensri Whiting

   OriginalPaper Pages: 135 - 153

7. Classification of HIV protease inhibitors on the basis of their antiviral potency using radial basis function neural networks

   • S.J. Patankar
   • P.C. Jurs

   OriginalPaper Pages: 155 - 171

8. Improved mapping of protein binding sites

   • Tamas Kortvelyesi
   • Michael Silberstein
   • Sandor Vajda

   OriginalPaper Pages: 173 - 186

9. C-QSAR: a database of 18,000 QSARs and associated biological and physical data

   • Alka Kurup

   OriginalPaper Pages: 187 - 196

10. The nature of topological parameters. I. Are topological parameters `fundamental properties'?

    • Marvin Charton

    OriginalPaper Pages: 197 - 209

11. The nature of topological parameters. II. The composition of topological parameters

    • Marvin Charton
    • Barbara I. Charton

    OriginalPaper Pages: 211 - 221

12. Chain melting temperature estimation for phosphatidyl cholines by quantum mechanically derived quantitative structure property relationships

    • Andrew J. Holder
    • David M. Yourtee
    • Robert Smith

    OriginalPaper Pages: 223 - 230

13. New developments in PEST shape/property hybrid descriptors

    • Curt M. Breneman
    • C. Matthew Sundling
    • Mark J. Embrechts

    OriginalPaper Pages: 231 - 240

14. Rational selection of training and test sets for the development of validated QSAR models

    • Alexander Golbraikh
    • Min Shen
    • Alexander Tropsha

    OriginalPaper Pages: 241 - 253

15. Using particle swarms for the development of QSAR models based on K-nearest neighbor and kernel regression

    • Walter Cedeño
    • Dimitris K. Agrafiotis

    OriginalPaper Pages: 255 - 263

16. Boosted leave-many-out cross-validation: the effect of training and test set diversity on PLS statistics

    • Robert D. Clark

    OriginalPaper Pages: 265 - 275