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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075228

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075228

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by unknown
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This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL1075228 (TID: 102927), and it has 212 rows and 63 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median). Feature selection was also applied.

65 features

pXC50 (target)numeric138 unique values
0 missing
SM07_EA.ed.numeric157 unique values
0 missing
CATS2D_09_DLnumeric9 unique values
0 missing
MATS8inumeric127 unique values
0 missing
Chi1_EAnumeric163 unique values
0 missing
Chi1_AEA.ri.numeric163 unique values
0 missing
Chi1_AEA.ed.numeric163 unique values
0 missing
Chi1_AEA.dm.numeric163 unique values
0 missing
Chi1_AEA.bo.numeric163 unique values
0 missing
S3Knumeric175 unique values
0 missing
X5Anumeric24 unique values
0 missing
SM03_EA.dm.numeric26 unique values
0 missing
SpMax1_Bh.e.numeric100 unique values
0 missing
nCconjnumeric7 unique values
0 missing
SM08_EA.ri.numeric179 unique values
0 missing
SdsCHnumeric43 unique values
0 missing
piPC08numeric159 unique values
0 missing
SM08_EA.ed.numeric154 unique values
0 missing
SM09_EA.ed.numeric152 unique values
0 missing
SM10_EA.ed.numeric158 unique values
0 missing
SM11_EA.ed.numeric153 unique values
0 missing
SM12_EA.ed.numeric149 unique values
0 missing
SM13_EA.ed.numeric152 unique values
0 missing
SM15_AEA.ed.numeric153 unique values
0 missing
NdsCHnumeric4 unique values
0 missing
NsssNnumeric4 unique values
0 missing
SpAD_AEA.bo.numeric167 unique values
0 missing
SpAD_AEA.dm.numeric195 unique values
0 missing
SpAD_AEA.ri.numeric196 unique values
0 missing
SpAD_EAnumeric165 unique values
0 missing
SM07_EA.ri.numeric167 unique values
0 missing
SpMax4_Bh.p.numeric119 unique values
0 missing
SM05_EA.ed.numeric149 unique values
0 missing
SM10_EA.ri.numeric174 unique values
0 missing
X2Anumeric35 unique values
0 missing
nRCONHRnumeric3 unique values
0 missing
Eig01_EA.ri.numeric105 unique values
0 missing
SpDiam_EA.ri.numeric105 unique values
0 missing
SpMax_EA.ri.numeric105 unique values
0 missing
MAXDPnumeric181 unique values
0 missing
SM15_EA.ri.numeric184 unique values
0 missing
SM14_EA.ri.numeric186 unique values
0 missing
piPC10numeric159 unique values
0 missing
GNarnumeric87 unique values
0 missing
SM13_EA.ri.numeric184 unique values
0 missing
SM11_EA.ri.numeric174 unique values
0 missing
SM12_EA.ri.numeric189 unique values
0 missing
CATS2D_05_DLnumeric11 unique values
0 missing
X0Anumeric41 unique values
0 missing
molecule_id (row identifier)nominal212 unique values
0 missing
SsssNnumeric172 unique values
0 missing
MCDnumeric82 unique values
0 missing
SM09_EA.ri.numeric177 unique values
0 missing
MPC06numeric75 unique values
0 missing
SM06_EA.ri.numeric171 unique values
0 missing
nCIRnumeric6 unique values
0 missing
MPC07numeric80 unique values
0 missing
SpMin2_Bh.m.numeric97 unique values
0 missing
CATS2D_04_AAnumeric5 unique values
0 missing
SpAD_EA.ri.numeric196 unique values
0 missing
MPC09numeric99 unique values
0 missing
SM05_EA.dm.numeric35 unique values
0 missing
SM07_EA.dm.numeric36 unique values
0 missing
SpMaxA_EA.dm.numeric58 unique values
0 missing
piPC06numeric154 unique values
0 missing
Show all 65 features

62 properties

NumberOfInstances
212
Number of instances (rows) of the dataset.
NumberOfFeatures
65
Number of attributes (columns) of the dataset.
NumberOfClasses
0
Number of distinct values of the target attribute (if it is nominal).
NumberOfMissingValues
0
Number of missing values in the dataset.
NumberOfInstancesWithMissingValues
0
Number of instances with at least one value missing.
NumberOfNumericFeatures
64
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
PercentageOfMissingValues
0
Percentage of missing values.
PercentageOfNumericFeatures
98.46
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
1.54
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
0.58
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
2.24
First quartile of means among attributes of the numeric type.
StdvNominalAttDistinctValues
Standard deviation of the number of distinct values among attributes of the nominal type.
Quartile1SkewnessOfNumericAtts
-0.23
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.25
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
1.19
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
6.45
Second quartile (Median) of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
0.5
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.67
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
2.62
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
17.79
Third quartile of means among attributes of the numeric type.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Quartile3SkewnessOfNumericAtts
0.93
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.38
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.26
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
12.4
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
0.31
Number of attributes divided by the number of instances.
EquivalentNumberOfAtts
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
24.37
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
55.2
Maximum of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MaxSkewnessOfNumericAtts
2.5
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
6.02
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
1.94
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
MeanSkewnessOfNumericAtts
0.36
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
1.19
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-0.93
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.01
Minimum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.56
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075228
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075228
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075228
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075228
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075228
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075228
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075228
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075228
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075228
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075228
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075228
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075228
0 runs - estimation_procedure: 50 times Clustering
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