mutant.rules
Class RuleDAMutagenicityAromaticAmines
java.lang.Object
java.util.Observable
toxTree.tree.AbstractRule
toxTree.qsar.LinearDiscriminantRule
mutant.rules.RuleDAMutagenicityAromaticAmines
- All Implemented Interfaces:
- java.io.Serializable, java.lang.Cloneable, IDecisionRule, IDescriptorBased, IImplementationDetails, XMLSerializable
public class RuleDAMutagenicityAromaticAmines
- extends LinearDiscriminantRule
Returns true if structure is predicted as mutagen , based on linear discriminant analysis. AM1
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 mutagens
21 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
- See Also:
- Serialized Form
Fields inherited from class toxTree.tree.AbstractRule |
changes, editable, ERR_STRUCTURENOTPREPROCESSED, examples, explanation, id, logger, MSG_NO, MSG_YES, no, residueIDHidden, title |
Fields inherited from interface toxTree.core.XMLSerializable |
xmltag_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 |
Methods inherited from class toxTree.tree.AbstractRule |
addPropertyChangeListener, 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, toXML |
Methods inherited from class java.util.Observable |
addObserver, clearChanged, countObservers, deleteObserver, deleteObservers, hasChanged, notifyObservers, notifyObservers, setChanged |
Methods inherited from class java.lang.Object |
finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait |
RuleDAMutagenicityAromaticAmines
public RuleDAMutagenicityAromaticAmines()
throws java.lang.Exception
- Throws:
java.lang.Exception
createMutagenicityofAromaticAminesModel
public static LinearQSARModel createMutagenicityofAromaticAminesModel()
throws java.lang.Exception
- Throws:
java.lang.Exception
compare
protected boolean compare(double value,
double threshold)
- Overrides:
compare
in class LinearDiscriminantRule
getImplementationDetails
public java.lang.String getImplementationDetails()
- Specified by:
getImplementationDetails
in interface IImplementationDetails
- Overrides:
getImplementationDetails
in class LinearDiscriminantRule
createException
protected DRuleException createException(ambit2.base.exceptions.QSARModelException x)
- Specified by:
createException
in class LinearDiscriminantRule
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