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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075267

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075267

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL1075267 (TID: 102812), and it has 13 rows and 111 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.

113 features

pXC50 (target)numeric13 unique values
0 missing
molecule_id (row identifier)nominal13 unique values
0 missing
ATS6snumeric13 unique values
0 missing
ATS7snumeric13 unique values
0 missing
ATSC7enumeric13 unique values
0 missing
ATSC7inumeric13 unique values
0 missing
ATSC7snumeric13 unique values
0 missing
CATS2D_02_DLnumeric4 unique values
0 missing
CATS2D_03_ALnumeric3 unique values
0 missing
CATS2D_03_DDnumeric3 unique values
0 missing
CATS2D_05_LLnumeric3 unique values
0 missing
CATS2D_07_DLnumeric4 unique values
0 missing
CATS2D_08_NLnumeric4 unique values
0 missing
CENTnumeric12 unique values
0 missing
Eig06_AEA.dm.numeric11 unique values
0 missing
Eig07_AEA.dm.numeric11 unique values
0 missing
Eig07_EAnumeric12 unique values
0 missing
Eig08_AEA.bo.numeric11 unique values
0 missing
Eig08_EAnumeric12 unique values
0 missing
Eig08_EA.bo.numeric11 unique values
0 missing
Eig08_EA.ed.numeric12 unique values
0 missing
Eig08_EA.ri.numeric12 unique values
0 missing
Eig09_AEA.dm.numeric11 unique values
0 missing
Eig10_AEA.ed.numeric12 unique values
0 missing
Eig10_EAnumeric12 unique values
0 missing
Eig10_EA.ed.numeric12 unique values
0 missing
Eig14_AEA.ed.numeric11 unique values
0 missing
Eig14_EAnumeric11 unique values
0 missing
Eig14_EA.ed.numeric12 unique values
0 missing
Eig14_EA.ri.numeric12 unique values
0 missing
Eig15_AEA.dm.numeric10 unique values
0 missing
GGI10numeric8 unique values
0 missing
GGI3numeric9 unique values
0 missing
GGI5numeric10 unique values
0 missing
HDcpxnumeric11 unique values
0 missing
IDMnumeric12 unique values
0 missing
MATS4snumeric11 unique values
0 missing
MATS6enumeric11 unique values
0 missing
MATS8inumeric12 unique values
0 missing
MDDDnumeric12 unique values
0 missing
MPC10numeric12 unique values
0 missing
nOHsnumeric2 unique values
0 missing
O.056numeric2 unique values
0 missing
P_VSA_MR_3numeric2 unique values
0 missing
RDSQnumeric12 unique values
0 missing
SdssCnumeric13 unique values
0 missing
SM02_AEA.dm.numeric12 unique values
0 missing
SM03_AEA.ri.numeric12 unique values
0 missing
SM04_AEA.dm.numeric12 unique values
0 missing
SM05_AEA.ri.numeric12 unique values
0 missing
SM08_AEA.dm.numeric11 unique values
0 missing
SM09_AEA.ri.numeric12 unique values
0 missing
SM15_AEA.bo.numeric12 unique values
0 missing
SpAD_AEA.ed.numeric12 unique values
0 missing
SpMax1_Bh.e.numeric12 unique values
0 missing
SpMax5_Bh.e.numeric11 unique values
0 missing
SpMax5_Bh.m.numeric11 unique values
0 missing
SpMax7_Bh.i.numeric12 unique values
0 missing
SpMax7_Bh.v.numeric12 unique values
0 missing
SpMaxA_AEA.dm.numeric10 unique values
0 missing
SpMin5_Bh.p.numeric11 unique values
0 missing
SsssNnumeric8 unique values
0 missing
CATS2D_06_NLnumeric3 unique values
0 missing
CATS2D_06_PLnumeric4 unique values
0 missing
CATS2D_09_NLnumeric3 unique values
0 missing
CATS2D_09_PLnumeric3 unique values
0 missing
Eig03_AEA.dm.numeric7 unique values
0 missing
Eig04_AEA.ed.numeric11 unique values
0 missing
Eig04_AEA.ri.numeric13 unique values
0 missing
Eig04_EAnumeric12 unique values
0 missing
Eig04_EA.ed.numeric11 unique values
0 missing
Eig04_EA.ri.numeric11 unique values
0 missing
GATS1mnumeric11 unique values
0 missing
GATS2snumeric11 unique values
0 missing
GATS5mnumeric11 unique values
0 missing
GATS8snumeric13 unique values
0 missing
GGI9numeric10 unique values
0 missing
JGI8numeric4 unique values
0 missing
MATS6snumeric12 unique values
0 missing
SM12_AEA.bo.numeric12 unique values
0 missing
SM13_AEA.dm.numeric11 unique values
0 missing
SpMin4_Bh.m.numeric7 unique values
0 missing
SpMin4_Bh.s.numeric9 unique values
0 missing
SpMin7_Bh.e.numeric12 unique values
0 missing
SpMin7_Bh.s.numeric11 unique values
0 missing
SpMin7_Bh.v.numeric11 unique values
0 missing
Eig11_AEA.dm.numeric11 unique values
0 missing
AACnumeric11 unique values
0 missing
ATS4snumeric11 unique values
0 missing
GATS5enumeric11 unique values
0 missing
IC0numeric11 unique values
0 missing
MATS2enumeric11 unique values
0 missing
SpMax4_Bh.s.numeric5 unique values
0 missing
SpMax5_Bh.s.numeric5 unique values
0 missing
SpMax6_Bh.s.numeric6 unique values
0 missing
ATSC1snumeric11 unique values
0 missing
MLOGP2numeric11 unique values
0 missing
Eig07_EA.ed.numeric11 unique values
0 missing
SM02_AEA.ri.numeric11 unique values
0 missing
ATSC4snumeric11 unique values
0 missing
Eig07_AEA.bo.numeric12 unique values
0 missing
Eig08_AEA.ri.numeric12 unique values
0 missing
Eig11_AEA.ri.numeric12 unique values
0 missing
Eig11_EAnumeric11 unique values
0 missing
Eig11_EA.ed.numeric12 unique values
0 missing
Eig11_EA.ri.numeric11 unique values
0 missing
GMTIVnumeric13 unique values
0 missing
JGI6numeric7 unique values
0 missing
SM05_AEA.dm.numeric11 unique values
0 missing
SM06_AEA.ri.numeric12 unique values
0 missing
SPInumeric12 unique values
0 missing
SpMin7_Bh.i.numeric12 unique values
0 missing
SpMin7_Bh.p.numeric9 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
13
Number of instances (rows) of the dataset.
NumberOfFeatures
113
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
112
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
99.12
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
0.88
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
-1.07
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
0.98
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
-0.86
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.09
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
-0.41
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.01
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
-0.43
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.3
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
1.06
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
4.06
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
0.27
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.7
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.54
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
531.4
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
8.69
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
13
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
55854.38
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
2.18
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
18782.84
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
0.24
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
-0.3
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
175.86
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-2.36
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.87
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
-3.61
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-CHEMBL1075267
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075267
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075267
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075267
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075267
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075267
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075267
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075267
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075267
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075267
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075267
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075267
0 runs - estimation_procedure: 50 times Clustering
Define a new task