_PROBLEM CoEPrA-2006_Classification_002

_GROUP_NAME Alexander Tropsha

_GROUP_MEMBERS
Alexander Golbraikh
Alexander Tropsha

_ADDRESS
Lab for Molecular Modeling
School of Pharmacy CB#7360
University of North Carolina at Chapel Hill
Chapel Hill, NC, 27599

_MODELING_PROCEDURE
Descriptors used: as in CoEPrA-2006_Classification_002.zip 
Descriptor selection procedures: Pairwise Correlation Analysis
 of range-scaled descriptors.
Validation procedures: Division of a dataset into training, test
 and external validation sets. External validation set was
 selected randomly. It was used to simulate prediction of new
 compounds. The remaining subset was rationally divided into
 multiple training and test sets using a sphere-exclusion
 algorithm (Golbraikh A, Shen M, Xiao Z, Xiao YD, Lee KH,
 Tropsha A. J Comput Aided Mol Des. 2003 Feb-Apr;17(2-4):241-53.).
Modeling procedure: k-nearest neighbors QSAR (Hoffman B,
 Cho SJ, Zheng W, Wyrick S, Nichols DE, Mailman RB,
 Tropsha A. J Med Chem. 1999 Aug 26;42(17):3217-26.).
 The number of descriptors selected were 10, 12… 60.
 10 models for each combination of division and number of
 descriptors selected have been built.  

Calibration statistics: 
Model generation: 0.5[Sensitivity+Specificity]. 
Prediction of test sets 0.5[Sensitivity+Specificity]


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