<?xml version=“1.0” encoding=“UTF-8” standalone=“no”?> <!DOCTYPE QMRF PUBLIC “qmrf.sourceforge.net/qmrf.dtd” “qmrf.dtd”> <QMRF author=“Joint Research Centre, European Commission” contact=“Joint Research Centre, European Commission” date=“July 2007” email=“JRC-IHCP-COMPUTOX@ec.europa.eu” name=“(Q)SAR Model Reporting Format” schema_version=“1.0” url=“ihcp.jrc.ec.europa.eu/” version=“1.3”> <QMRF_chapters> <QSAR_identifier chapter=“1” help=“” name=“QSAR identifier”> <QSAR_title chapter=“1.1” help=“” name=“QSAR identifier (title)”/> <QSAR_models chapter=“1.2” help=“” name=“Other related models”/> <QSAR_software chapter=“1.3” help=“” name=“Software coding the model”>
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<info_availability chapter=“2.8” help=“” name=“Availability of information about the model”/> <related_models chapter=“2.9” help=“” name=“Availability of another QMRF for exactly the same model”/> </QSAR_General_information> <QSAR_Endpoint chapter=“3” help=“” name=“Defining the endpoint - OECD Principle 1”> <model_species chapter=“3.1” help=“” name=“Species”/> <model_endpoint chapter=“3.2” help=“” name=“Endpoint”>
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</app_domain_software> <applicability_limits chapter=“5.4” help=“” name=“Limits of applicability”/> </QSAR_Applicability_domain> <QSAR_Robustness chapter=“6” help=“” name=“Internal validation - OECD Principle 4”> <training_set_availability answer=“Yes” chapter=“6.1” help=“” name=“Availability of the training set”/> <training_set_data cas=“Yes” chapter=“6.2” chemname=“Yes” formula=“Yes” help=“” inchi=“Yes” mol=“Yes” name=“Available information for the training set” smiles=“Yes”/> <training_set_descriptors answer=“All” chapter=“6.3” help=“” name=“Data for each descriptor variable for the training set”/> <dependent_var_availability answer=“All” chapter=“6.4” help=“” name=“Data for the dependent variable for the training set”/> <other_info chapter=“6.5” help=“” name=“Other information about the training set”/> <preprocessing chapter=“6.6” help=“” name=“Pre-processing of data before modelling”/> <goodness_of_fit chapter=“6.7” help=“” name=“Statistics for goodness-of-fit”/> <loo chapter=“6.8” help=“” name=“Robustness - Statistics obtained by leave-one-out cross-validation”/> <lmo chapter=“6.9” help=“” name=“Robustness - Statistics obtained by leave-many-out cross-validation”/> <yscrambling chapter=“6.10” help=“” name=“Robustness - Statistics obtained by Y-scrambling”/> <bootstrap chapter=“6.11” help=“” name=“Robustness - Statistics obtained by bootstrap”/> <other_statistics chapter=“6.12” help=“” name=“Robustness - Statistics obtained by other methods”/> </QSAR_Robustness> <QSAR_Predictivity chapter=“7” help=“” name=“External validation - OECD Principle 4”> <validation_set_availability answer=“Yes” chapter=“7.1” help=“” name=“Availability of the external validation set”/> <validation_set_data cas=“Yes” chapter=“7.2” chemname=“Yes” formula=“Yes” help=“” inchi=“Yes” mol=“Yes” name=“Available information for the external validation set” smiles=“Yes”/> <validation_set_descriptors answer=“All” chapter=“7.3” help=“” name=“Data for each descriptor variable for the external validation set”/> <validation_dependent_var_availability answer=“All” chapter=“7.4” help=“” name=“Data for the dependent variable for the external validation set”/> <validation_other_info chapter=“7.5” help=“” name=“Other information about the external validation set”/> <experimental_design chapter=“7.6” help=“” name=“Experimental design of test set”/> <validation_predictivity chapter=“7.7” help=“” name=“Predictivity - Statistics obtained by external validation”/> <validation_assessment chapter=“7.8” help=“” name=“Predictivity - Assessment of the external validation set”/> <validation_comments chapter=“7.9” help=“” name=“Comments on the external validation of the model”/> </QSAR_Predictivity> <QSAR_Interpretation chapter=“8” help=“” name=“Providing a mechanistic interpretation - OECD Principle 5”> <mechanistic_basis chapter=“8.1” help=“” name=“Mechanistic basis of the model”/> <mechanistic_basis_comments chapter=“8.2” help=“” name=“A priori or a posteriori mechanistic interpretation”/> <mechanistic_basis_info chapter=“8.3” help=“” name=“Other information about the mechanistic interpretation”/> </QSAR_Interpretation> <QSAR_Miscelaneous chapter=“9” help=“” name=“Miscellaneous information”> <comments chapter=“9.1” help=“” name=“Comments”/> <bibliography chapter=“9.2” help=“” name=“Bibliography”>
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