Volume 22, Issue 6-7 | Journal of Computer-Aided Molecular Design

Journal of Computer-Aided Molecular Design

Incorporating Perspectives in Drug Discovery and Design

Publishing model:: Hybrid

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Volume 22, Issue 6-7

June 2008

Special Issue: Dr. Philip S. Magee Memorial

Issue Editor:

R.D. Clark

16 articles in this issue

Preface to the special issue in memory of Phil Magee
Robert D. Clark
EditorialNotes 27 March 2008 Pages: 333 - 333
Philip S. Magee: a life in QSAR
Marvin Charton
OriginalPaper 28 November 2007 Pages: 335 - 337
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
Douglas M. Hawkins
OriginalPaper 13 March 2008 Pages: 339 - 343
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
Yufeng J. Tseng
OriginalPaper 13 March 2008 Pages: 345 - 366
Utilizing high throughput screening data for predictive toxicology models: protocols and application to MLSCN assays
Rajarshi Guha
Stephan C. Schürer
OriginalPaper 19 February 2008 Pages: 367 - 384
Evaluation of descriptors and classification schemes to predict cytochrome substrates in terms of chemical information
John H. Block
Douglas R. Henry
OriginalPaper 23 January 2008 Pages: 385 - 392
Neural network-based QSAR and insecticide discovery: spinetoram
Thomas C. Sparks
Gary D. Crouse
James Gifford
OriginalPaper 15 March 2008 Pages: 393 - 401
Hierarchical QSAR technology based on the Simplex representation of molecular structure
V. E. Kuz’min
A. G. Artemenko
E. N. Muratov
OriginalPaper 06 February 2008 Pages: 403 - 421
QSAR without arbitrary descriptors: the electron-conformational method
Isaac B. Bersuker
OriginalPaper 19 February 2008 Pages: 423 - 430
Automatic QSAR modeling of ADME properties: blood–brain barrier penetration and aqueous solubility
Olga Obrezanova
Joelle M. R. Gola
Matthew D. Segall
OriginalPaper 14 February 2008 Pages: 431 - 440
On the importance of topological descriptors in understanding structure–property relationships
David T. Stanton
OriginalPaper 13 March 2008 Pages: 441 - 460
Size-intensive descriptors
George D. Purvis III
OriginalPaper 21 March 2008 Pages: 461 - 468
Quantitative structure–activity relationship analysis of canonical inhibitors of serine proteases
Daniele Dell’Orco
Pier Giuseppe De Benedetti
OriginalPaper 23 January 2008 Pages: 469 - 478
LASSO—ligand activity by surface similarity order: a new tool for ligand based virtual screening
Darryl Reid
Bashir S. Sadjad
Aniko Simon
OriginalPaper 18 January 2008 Pages: 479 - 487
A new paradigm for pattern recognition of drugs
Vladimir A. Potemkin
Maria A. Grishina
OriginalPaper 21 March 2008 Pages: 489 - 505
A ligand’s-eye view of protein binding
Robert D. Clark
OriginalPaper 24 January 2008 Pages: 507 - 521