Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3198

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3198

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by Noureddin Sadawi
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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: CHEMBL3198 (TID: 10666), and it has 229 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)numeric159 unique values
0 missing
molecule_id (row identifier)nominal229 unique values
0 missing
D.Dtr08numeric31 unique values
0 missing
Eig04_AEA.bo.numeric142 unique values
0 missing
Eig06_EA.bo.numeric151 unique values
0 missing
Chi0_EA.dm.numeric148 unique values
0 missing
D.Dtr12numeric30 unique values
0 missing
SM15_EA.ri.numeric167 unique values
0 missing
Chi1_EA.dm.numeric167 unique values
0 missing
Eig05_AEA.bo.numeric148 unique values
0 missing
D.Dtr05numeric77 unique values
0 missing
GATS4snumeric181 unique values
0 missing
SM11_EA.ed.numeric130 unique values
0 missing
GGI9numeric107 unique values
0 missing
SM04_AEA.bo.numeric152 unique values
0 missing
SM05_AEA.bo.numeric156 unique values
0 missing
GGI3numeric83 unique values
0 missing
MATS6pnumeric157 unique values
0 missing
Eig06_AEA.bo.numeric154 unique values
0 missing
MATS6vnumeric154 unique values
0 missing
SM03_AEA.bo.numeric128 unique values
0 missing
ATS8mnumeric186 unique values
0 missing
GGI8numeric105 unique values
0 missing
GGI1numeric16 unique values
0 missing
piPC05numeric159 unique values
0 missing
SM06_AEA.bo.numeric154 unique values
0 missing
SM07_AEA.bo.numeric165 unique values
0 missing
SM08_AEA.bo.numeric172 unique values
0 missing
MPC10numeric111 unique values
0 missing
Eig06_EAnumeric142 unique values
0 missing
SM14_AEA.bo.numeric142 unique values
0 missing
piPC06numeric166 unique values
0 missing
PCDnumeric163 unique values
0 missing
MATS6mnumeric144 unique values
0 missing
MATS5inumeric147 unique values
0 missing
P_VSA_m_2numeric160 unique values
0 missing
SpMax3_Bh.v.numeric120 unique values
0 missing
SM03_EAnumeric16 unique values
0 missing
Eig05_EAnumeric142 unique values
0 missing
GGI6numeric117 unique values
0 missing
SM13_AEA.bo.numeric142 unique values
0 missing
SpMax3_Bh.p.numeric111 unique values
0 missing
SpMin3_Bh.e.numeric101 unique values
0 missing
GATS6vnumeric155 unique values
0 missing
piPC10numeric168 unique values
0 missing
piPC03numeric127 unique values
0 missing
piPC04numeric156 unique values
0 missing
piPC07numeric168 unique values
0 missing
Eig09_AEA.bo.numeric116 unique values
0 missing
Eig09_EA.bo.numeric110 unique values
0 missing
GGI2numeric22 unique values
0 missing
SRW09numeric20 unique values
0 missing
Eig05_AEA.ri.numeric164 unique values
0 missing
SM14_EA.ri.numeric167 unique values
0 missing
SM13_EA.ri.numeric168 unique values
0 missing
GATS3inumeric139 unique values
0 missing
SpMax3_Bh.e.numeric116 unique values
0 missing
NssCH2numeric24 unique values
0 missing
SM04_EA.bo.numeric149 unique values
0 missing
SssssCnumeric51 unique values
0 missing
P_VSA_i_2numeric157 unique values
0 missing
ZM2Pernumeric203 unique values
0 missing
GATS6pnumeric157 unique values
0 missing
SpMin3_Bh.i.numeric99 unique values
0 missing
Eig10_EAnumeric88 unique values
0 missing
Show all 65 features

62 properties

NumberOfInstances
229
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.
MaxSkewnessOfNumericAtts
4.23
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.09
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.38
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
151.01
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.16
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.13
Third quartile of standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
1.82
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.
MeanKurtosisOfNumericAtts
5.98
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanMeansOfNumericAtts
19.27
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-2.42
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.24
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.22
Average class difference between consecutive instances.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
ClassEntropy
Entropy of the target attribute values.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
3.85
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.28
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.81
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.74
Second quartile (Median) of means among attributes of the numeric type.
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.
MeanStdDevOfNumericAtts
7.13
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
-0.32
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.9
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.47
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
23.69
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.03
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxMeansOfNumericAtts
536.31
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
9.97
Third quartile of kurtosis among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
PercentageOfNumericFeatures
98.46
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
8.34
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.8
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.54
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3198
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3198
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3198
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3198
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3198
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3198
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3198
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3198
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3198
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3198
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3198
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3198
0 runs - estimation_procedure: 50 times Clustering
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