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Volume 1 / 1987 - Volume 26 / 2012
Formerly merged with Perspectives in Drug Discovery and Design (1993-2000)
Special Issue: Dr. Philip S. Magee Memorial
Guest Editor: R.D. Clark
333
Preface to the special issue in memory of Phil Magee
Robert D. Clark
335-337
Philip S. Magee: a life in QSAR
Marvin Charton
339-343
Predicting allergic contact dermatitis: a hierarchical structure–activity relationship (SAR) approach to chemical classification using topological and quantum chemical descriptors
Subhash C. Basak, Denise Mills and Douglas M. Hawkins
345-366
Categorical QSAR models for skin sensitization based on local lymph node assay measures and both ground and excited state 4D-fingerprint descriptors
Jianzhong Liu, Petra S. Kern, G. Frank Gerberick, Osvaldo A. Santos-Filho and Emilio X. Esposito, et al.
367-384
Utilizing high throughput screening data for predictive toxicology models: protocols and application to MLSCN assays
Rajarshi Guha and Stephan C. Schürer
385-392
Evaluation of descriptors and classification schemes to predict cytochrome substrates in terms of chemical information
John H. Block and Douglas R. Henry
393-401
Neural network-based QSAR and insecticide discovery: spinetoram
Thomas C. Sparks, Gary D. Crouse, James E. Dripps, Peter Anzeveno and Jacek Martynow, et al.
403-421
Hierarchical QSAR technology based on the Simplex representation of molecular structure
V. E. Kuz’min, A. G. Artemenko and E. N. Muratov
423-430
QSAR without arbitrary descriptors: the electron-conformational method
Isaac B. Bersuker
431-440
Automatic QSAR modeling of ADME properties: blood–brain barrier penetration and aqueous solubility
Olga Obrezanova, Joelle M. R. Gola, Edmund J. Champness and Matthew D. Segall
441-460
On the importance of topological descriptors in understanding structure–property relationships
David T. Stanton
461-468
Size-intensive descriptors
George D. Purvis
469-478
Quantitative structure–activity relationship analysis of canonical inhibitors of serine proteases
Daniele Dell’Orco and Pier Giuseppe De Benedetti
479-487
LASSO—ligand activity by surface similarity order: a new tool for ligand based virtual screening
Darryl Reid, Bashir S. Sadjad, Zsolt Zsoldos and Aniko Simon
489-505
A new paradigm for pattern recognition of drugs
Vladimir A. Potemkin and Maria A. Grishina
507-521
A ligand’s-eye view of protein binding
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