Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741215

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741215

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL1741215 (TID: 104011), and it has 993 rows and 69 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.

71 features

pXC50 (target)numeric488 unique values
0 missing
molecule_id (row identifier)nominal993 unique values
0 missing
D.Dtr09numeric360 unique values
0 missing
Yindexnumeric414 unique values
0 missing
Vindexnumeric177 unique values
0 missing
Xindexnumeric234 unique values
0 missing
C.039numeric4 unique values
0 missing
piIDnumeric811 unique values
0 missing
SpMax1_Bh.v.numeric247 unique values
0 missing
SpMax2_Bh.i.numeric255 unique values
0 missing
Eig08_EA.bo.numeric572 unique values
0 missing
Eig08_AEA.bo.numeric492 unique values
0 missing
nBMnumeric24 unique values
0 missing
Ucnumeric24 unique values
0 missing
SpMax1_Bh.p.numeric279 unique values
0 missing
HVcpxnumeric555 unique values
0 missing
IDEnumeric594 unique values
0 missing
MSDnumeric796 unique values
0 missing
SpAD_EA.bo.numeric902 unique values
0 missing
ATSC3pnumeric899 unique values
0 missing
SpMax4_Bh.p.numeric517 unique values
0 missing
RDCHInumeric650 unique values
0 missing
Eig08_EA.ed.numeric622 unique values
0 missing
SM03_AEA.ri.numeric622 unique values
0 missing
Eig11_AEA.bo.numeric622 unique values
0 missing
Eig06_AEA.bo.numeric547 unique values
0 missing
AECCnumeric540 unique values
0 missing
CSInumeric466 unique values
0 missing
Eig07_EA.bo.numeric559 unique values
0 missing
Eig09_AEA.bo.numeric557 unique values
0 missing
Eig08_AEA.ri.numeric558 unique values
0 missing
Eig06_EA.ri.numeric570 unique values
0 missing
SpMax2_Bh.v.numeric289 unique values
0 missing
Eig10_AEA.bo.numeric609 unique values
0 missing
Eig08_AEA.ed.numeric528 unique values
0 missing
Eta_FLnumeric867 unique values
0 missing
Eig08_EAnumeric508 unique values
0 missing
SM02_AEA.dm.numeric508 unique values
0 missing
SpMax2_Bh.p.numeric301 unique values
0 missing
Eig08_EA.ri.numeric554 unique values
0 missing
SpMax4_Bh.v.numeric517 unique values
0 missing
N.072numeric4 unique values
0 missing
SpMax5_Bh.m.numeric546 unique values
0 missing
ZM2Vnumeric302 unique values
0 missing
SpMax2_Bh.e.numeric270 unique values
0 missing
SpMax6_Bh.m.numeric481 unique values
0 missing
SssNHnumeric433 unique values
0 missing
Eig02_EA.bo.numeric500 unique values
0 missing
SM12_AEA.ri.numeric500 unique values
0 missing
Eig09_EA.bo.numeric626 unique values
0 missing
piPC02numeric215 unique values
0 missing
SM02_EA.bo.numeric215 unique values
0 missing
Eig06_EA.bo.numeric603 unique values
0 missing
Eig09_EA.ri.numeric588 unique values
0 missing
UNIPnumeric131 unique values
0 missing
SMTIVnumeric933 unique values
0 missing
ZM2MulPernumeric963 unique values
0 missing
SM02_AEA.bo.numeric303 unique values
0 missing
Eig09_AEA.ed.numeric548 unique values
0 missing
ZM2Pernumeric951 unique values
0 missing
ICRnumeric364 unique values
0 missing
X1Madnumeric906 unique values
0 missing
Wapnumeric834 unique values
0 missing
SpMin3_Bh.i.numeric458 unique values
0 missing
DECCnumeric538 unique values
0 missing
Eig02_EAnumeric467 unique values
0 missing
SM10_AEA.bo.numeric467 unique values
0 missing
piPC01numeric71 unique values
0 missing
SCBOnumeric71 unique values
0 missing
piPC03numeric493 unique values
0 missing
SpMin3_Bh.e.numeric452 unique values
0 missing
Show all 71 features

62 properties

NumberOfInstances
993
Number of instances (rows) of the dataset.
NumberOfFeatures
71
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
70
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
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
2.15
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
333.83
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.41
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.19
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.4
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
0.92
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.07
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.23
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.36
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.
MeanStdDevOfNumericAtts
238.4
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
0.21
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.02
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.36
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
41.66
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.23
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
10661.58
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
2.74
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
98.59
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.09
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.36
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.41
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
4.81
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.04
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.59
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
10284.44
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.42
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.01
Third quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741215
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741215
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741215
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741215
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741215
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741215
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741215
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741215
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741215
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741215
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741215
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741215
0 runs - estimation_procedure: 50 times Clustering
Define a new task