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ChemModLab Documentation

Tutorial on how to use ChemModLab- Start Here!

Classifiers and other Prediction methods:
ElasticNet, ENet
k-nearest neighbors, KNN
Least angle regression, LARS
Neural networks, NNet
Partial least squares, PLS
Partial least squares—linear discriminant analyis, PLSLDA
Principal components regression, PCR
Random forest, RF
Recursive partitioning, Tree
Recursive partitioning, Rpart
Ridge regression, Ridge
Support vector machines, SVM

Generated molecular descriptors:
Atom pairs
Burden numbers
Carhart atom pairs
Fragment fingerprints
Pharmacophore fingerprints

© 2006 - ECCR @ NCSU
All Rights Reserved
This work was funded by the National Institutes of Health through the NIH Roadmap for Medical Research, Grant 1 P20 HG003900-01. Information on the Molecular Libraries Roadmap Initiative can be obtained from http://nihroadmap.nih.gov/molecularlibraries/