public class RuleDAMutagenicityAromaticAmines extends LinearDiscriminantRule
w = - 2.85 HOMO + 1.84 LUMO + 0.70 MR2 + 0.69 MR3 + 1.90 MR6 + 3.36 Idist w > 25.04 non-mutagens w < 25.04 mutagens21 Sep 2007 - the equation was changed (RE Prof. R.Benigni) in order to use PM3 instead of AM1 calculations.
w = - 3.14 HOMO + 1.76 LUMO + 0.62 MR2 + 0.75 MR3 + 1.88 MR6 + 3.75 > Idist (8ter) > w(mean,Class1) = 28.42 N1 = 47 (non-mutagens) > w(mean,Class2) = 26.44 N2 = 64 (mutagens) > Threshold = 27.43
dictionary, model, thresholdchanges, editable, ERR_STRUCTURENOTPREPROCESSED, examples, explanation, id, logger, MSG_NO, MSG_YES, no, residueIDHidden, titlexmltag_CATEGORIES, xmltag_CATEGORY, xmltag_CATEGORYTHRESHOLD, xmltag_CLASS, xmltag_EXPLANATION, xmltag_ID, xmltag_METHOD, xmltag_METHODPARAMETER, xmltag_METHODS, xmltag_NAME, xmltag_RULE, xmltag_RULEEXAMPLE, xmltag_RULES, xmltag_TREEROOT| Constructor and Description |
|---|
RuleDAMutagenicityAromaticAmines() |
| Modifier and Type | Method and Description |
|---|---|
protected boolean |
compare(double value,
double threshold) |
protected DRuleException |
createException(ambit2.base.exceptions.QSARModelException x) |
static LinearQSARModel |
createMutagenicityofAromaticAminesModel() |
String |
getImplementationDetails() |
getModel, getSelector, getThreshold, hint, isCalculated, isImplemented, setCalculated, setModel, setThreshold, verifyRuleaddPropertyChangeListener, clearFlags, clone, createRule, equals, fromXML, getEditor, getExampleMolecule, getExamples, getExplanation, getID, getNum, getTitle, hideResiduesID, isEditable, isResidueIDHidden, log, log, log, makeMolecule, removePropertyChangeListener, setEditable, setExampleMolecule, setExamples, setExplanation, setID, setNum, setTitle, toShallowXML, toString, toXMLaddObserver, clearChanged, countObservers, deleteObserver, deleteObservers, hasChanged, notifyObservers, notifyObservers, setChangedpublic static LinearQSARModel createMutagenicityofAromaticAminesModel() throws Exception
Exceptionprotected boolean compare(double value,
double threshold)
compare in class LinearDiscriminantRulepublic String getImplementationDetails()
getImplementationDetails in interface IImplementationDetailsgetImplementationDetails in class LinearDiscriminantRuleprotected DRuleException createException(ambit2.base.exceptions.QSARModelException x)
createException in class LinearDiscriminantRuleCopyright © 2004–2018 Ideaconsult Ltd. All rights reserved.