C-QSAR

BioByte Corp (2006) C-QSAR program. Claremont, CA, USA, http //www.biobyte.com, last visited 13 April 2007... 

Kurup A (2003) C-QSAR A database of 18,000 QSARs and associated biological and physical data. J. Comp-Aid. Mol. Des. 17 187-196. 

Hansch, C., Hoekman, D., Leo, A., Weininger, D., Selassie, C.D. C-QSAR Database. Available from the BioByte Corporation, Claremont, CA, 2004, http //WWW. biobyte.com /... 

Interesting information on C-QSAR is provided on their website through these links. 

C-QSAR A General Approach to the Organization of Quantitative Structure-... 

C-QSAR Biobyte 69 http //www.biobyte.com/index.html... 

Cronin, M.T D. and Dearden, J.C., QSAR in toxicology. 3. Prediction of chronic toxicities, Quant. Struct.-Act. Relat., 14, 329-334, 1995a. 

The first approach mentioned was chosen in the C-QSAR database [34] using Hansch-type QSAR equations [35], Its advantage is that these models are easy to apply and interpret. However, each model has a limited applicability domain (Figure 12.1) thus only toxicity predictions for compounds belonging to these specific classes are suitable. Unfortunately, no analysis of the predictive power of a test set has been published to date. 

Contents I. Introduction 34 II. Molecular Descriptors and Physicochemical Properties 36 III. Molecular Databases and Chemical Space 37 IV. Chemoinformatics in Food Chemistry 40 V. Examples of Molecular Similarity, Pharmacophore Modeling, Molecular Docking, and QSAR in Food or Food-Related Components 43 A. Molecular similarity 43 B. Pharmacophore model 47 C. QSAR and QSPR 48 D. Molecular docking 49 VI. Concluding Remarks and Perspectives 52 Acknowledgments 53 References 53... 

Gedeck, R, Rohde, B., Bartels, C. QSAR - How good is it in practice Comparison of descriptor sets on an unbiased cross section of corporate data sets. J. Chem. Inf. Model. 2006, 46, 1924-1936. 

Hansch C, Hoekman D, Leo A, Weininger D, Selassie CD, C-QSAR database. Available from the BioByte Corporation, 201 West 4th St. Suite 204, Claremont, CA 91711. 

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