<?xml version="1.0" encoding="UTF-8" standalone="yes"?>
<PMML xmlns="http://www.dmg.org/PMML-4_1" version="4.1">
    <DataDictionary>
        <DataField name="properties/pIC50" displayName="Negative logarithm of half-maximal inhibitory concentration" optype="continuous" dataType="double"/>
        <DataField name="descriptors/GATS4p" displayName="Geary autocorrelation - lag 4 / weighted by polarizabilities" optype="continuous" dataType="double"/>
        <DataField name="descriptors/GATS4i" displayName="Geary autocorrelation - lag 4 / weighted by first ionization potential" optype="continuous" dataType="double"/>
        <DataField name="descriptors/maxtsC" displayName="Maximum atom-type E-State: #C-" optype="continuous" dataType="double"/>
        <DataField name="descriptors/SHssNH" displayName="Sum of atom-type H E-State: -NH-" optype="continuous" dataType="double"/>
        <DataField name="descriptors/AATS0m" displayName="Average Broto-Moreau autocorrelation - lag 0 / weighted by mass" optype="continuous" dataType="double"/>
    </DataDictionary>
    <RegressionModel functionName="regression" targetFieldName="properties/pIC50">
        <MiningSchema>
            <MiningField name="properties/pIC50" usageType="predicted"/>
            <MiningField name="descriptors/GATS4p" usageType="active"/>
            <MiningField name="descriptors/GATS4i" usageType="active"/>
            <MiningField name="descriptors/maxtsC" usageType="active"/>
            <MiningField name="descriptors/SHssNH" usageType="active"/>
            <MiningField name="descriptors/AATS0m" usageType="active"/>
        </MiningSchema>
        <RegressionTable intercept="7.50154">
            <NumericPredictor name="descriptors/GATS4p" coefficient="4.86311"/>
            <NumericPredictor name="descriptors/GATS4i" coefficient="-4.37839"/>
            <NumericPredictor name="descriptors/maxtsC" coefficient="1.0019"/>
            <NumericPredictor name="descriptors/SHssNH" coefficient="0.489897"/>
            <NumericPredictor name="descriptors/AATS0m" coefficient="-0.0113401"/>
        </RegressionTable>
    </RegressionModel>
</PMML>
