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Tripos Bookshelf  >  QSAR  >  QSAR Command  >  QSAR ANALYSIS

QSAR ANALYSIS

To perform a statistical analysis on a subset of the QSAR table. Current methods include Partial Least Squares (PLS) regression, Factor Analysis, SIMCA (Soft Independent Modeling of Class Analogy) Analysis, Hierarchical clustering, and Jarvis-Patrick clustering.

The QSAR ANALYSIS subcommands are:

ATTACH	BATCH	DELETE
DIRECTORY	DO	FREE
GRAPH	LIST	PREDICT
REDO	RENAME	RSQUARED_PREDICT
SAMPLS	SELECT

The QSAR ANALYSIS DO subcommands are:

FACTOR	HIERARCHICAL	JARVIS-PATRICK
PLS	RNN	SIMCA

The QSAR ANALYSIS GRAPH subcommands are:

ALL
Factor	ORIGINAL_DATA	EIGENVALUES	LOADINGS	SCORES
Hierarchical	ORIGINAL_DATA	DENDROGRAM
PLS	ORIGINAL_DATA	COEFFICIENTS	PREDICTED_ACTUAL	QQ_PLOT	SCATTER_WITH_LINE
SIMCA	ORIGINAL_DATA	COOMAN_PLOT	DISTANCE	POWER