Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2284

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2284

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: CHEMBL2284 (TID: 11757), and it has 798 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)numeric70 unique values
0 missing
molecule_id (row identifier)nominal798 unique values
0 missing
SsssCHnumeric179 unique values
0 missing
O.056numeric6 unique values
0 missing
C.008numeric7 unique values
0 missing
P_VSA_MR_3numeric18 unique values
0 missing
SsOHnumeric241 unique values
0 missing
CATS2D_03_DAnumeric8 unique values
0 missing
P_VSA_LogP_3numeric129 unique values
0 missing
nOxolanesnumeric3 unique values
0 missing
ATS1snumeric484 unique values
0 missing
GGI8numeric260 unique values
0 missing
nOHsnumeric4 unique values
0 missing
IC2numeric507 unique values
0 missing
TIC1numeric631 unique values
0 missing
TIC2numeric633 unique values
0 missing
NsssCHnumeric7 unique values
0 missing
Chi0_AEA.bo.numeric476 unique values
0 missing
Chi0_AEA.dm.numeric476 unique values
0 missing
Chi0_AEA.ed.numeric476 unique values
0 missing
Chi0_AEA.ri.numeric476 unique values
0 missing
Chi0_EAnumeric476 unique values
0 missing
Chi0_EA.ri.numeric698 unique values
0 missing
Eig15_AEA.bo.numeric397 unique values
0 missing
Eig15_AEA.dm.numeric492 unique values
0 missing
HDcpxnumeric252 unique values
0 missing
IDMnumeric545 unique values
0 missing
IVDMnumeric267 unique values
0 missing
ON0numeric140 unique values
0 missing
S0Knumeric216 unique values
0 missing
SpMaxA_AEA.dm.numeric172 unique values
0 missing
TIC3numeric532 unique values
0 missing
TIC4numeric493 unique values
0 missing
X1numeric481 unique values
0 missing
X1Madnumeric704 unique values
0 missing
Chi0_EA.dm.numeric604 unique values
0 missing
Eig13_EAnumeric391 unique values
0 missing
Eig13_EA.ed.numeric448 unique values
0 missing
SM07_AEA.dm.numeric391 unique values
0 missing
SM08_AEA.ri.numeric448 unique values
0 missing
Eig10_AEA.ri.numeric534 unique values
0 missing
Eig10_EAnumeric450 unique values
0 missing
SM04_AEA.dm.numeric450 unique values
0 missing
CATS2D_08_DDnumeric5 unique values
0 missing
CATS2D_07_DDnumeric5 unique values
0 missing
BIDnumeric145 unique values
0 missing
CIDnumeric383 unique values
0 missing
Eig15_EA.bo.numeric467 unique values
0 missing
Eta_Fnumeric777 unique values
0 missing
Eta_FLnumeric663 unique values
0 missing
IDDEnumeric299 unique values
0 missing
IDDMnumeric278 unique values
0 missing
LPRSnumeric643 unique values
0 missing
nSKnumeric40 unique values
0 missing
X0numeric321 unique values
0 missing
nRORnumeric3 unique values
0 missing
O.059numeric6 unique values
0 missing
H.047numeric29 unique values
0 missing
Eig10_EA.bo.numeric500 unique values
0 missing
ATS7vnumeric639 unique values
0 missing
ATS8vnumeric637 unique values
0 missing
Eig11_AEA.ri.numeric513 unique values
0 missing
Eig13_AEA.ri.numeric506 unique values
0 missing
Eig13_EA.ri.numeric491 unique values
0 missing
Eig14_AEA.dm.numeric482 unique values
0 missing
Eig15_AEA.ri.numeric479 unique values
0 missing
Eig15_EA.ed.numeric452 unique values
0 missing
Eig15_EA.ri.numeric501 unique values
0 missing
SM10_AEA.ri.numeric452 unique values
0 missing
SNarnumeric175 unique values
0 missing
SpAD_EA.ri.numeric765 unique values
0 missing
Show all 71 features

62 properties

NumberOfInstances
798
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.
MaxSkewnessOfNumericAtts
6.33
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.05
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
2.22
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
72.46
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.78
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
4.5
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
0.1
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
7.68
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
17.91
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.33
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.6
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.76
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
5.59
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.09
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
1.39
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.15
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
7.63
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
1.37
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.72
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.9
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
55.75
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-2.28
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
180.88
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
9.38
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
15.27
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-5.34
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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2284
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2284
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2284
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2284
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2284
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2284
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2284
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2284
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2284
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2284
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2284
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2284
0 runs - estimation_procedure: 50 times Clustering
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