Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1833

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1833

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: CHEMBL1833 (TID: 227), and it has 1238 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)numeric597 unique values
0 missing
molecule_id (row identifier)nominal1238 unique values
0 missing
P_VSA_e_3numeric143 unique values
0 missing
N.numeric106 unique values
0 missing
SpMin3_Bh.e.numeric470 unique values
0 missing
P_VSA_e_5numeric68 unique values
0 missing
SsFnumeric314 unique values
0 missing
SpMin3_Bh.v.numeric420 unique values
0 missing
ATSC7snumeric1154 unique values
0 missing
SpMin3_Bh.p.numeric425 unique values
0 missing
P_VSA_i_3numeric467 unique values
0 missing
P_VSA_MR_5numeric641 unique values
0 missing
ATSC7enumeric653 unique values
0 missing
SpMin3_Bh.i.numeric466 unique values
0 missing
RBFnumeric146 unique values
0 missing
ATS7snumeric850 unique values
0 missing
SpMin3_Bh.m.numeric416 unique values
0 missing
SIC2numeric257 unique values
0 missing
MATS6pnumeric461 unique values
0 missing
RBNnumeric17 unique values
0 missing
NNRSnumeric19 unique values
0 missing
O.numeric90 unique values
0 missing
CIC2numeric681 unique values
0 missing
BIC2numeric244 unique values
0 missing
P_VSA_i_4numeric202 unique values
0 missing
P_VSA_LogP_2numeric282 unique values
0 missing
nCbHnumeric17 unique values
0 missing
nOnumeric12 unique values
0 missing
SpMin5_Bh.p.numeric514 unique values
0 missing
ATSC2inumeric681 unique values
0 missing
SpMax4_Bh.e.numeric575 unique values
0 missing
RCInumeric65 unique values
0 missing
RFDnumeric53 unique values
0 missing
ATSC1pnumeric845 unique values
0 missing
SpMax4_Bh.i.numeric546 unique values
0 missing
C.040numeric4 unique values
0 missing
nBnznumeric5 unique values
0 missing
P_VSA_MR_6numeric721 unique values
0 missing
SpMax4_Bh.v.numeric615 unique values
0 missing
D.Dtr11numeric166 unique values
0 missing
ATSC2pnumeric934 unique values
0 missing
ATS8enumeric800 unique values
0 missing
JGI6numeric36 unique values
0 missing
GATS6pnumeric523 unique values
0 missing
ATS8vnumeric837 unique values
0 missing
MATS6inumeric455 unique values
0 missing
SpMax4_Bh.p.numeric589 unique values
0 missing
GATS6mnumeric618 unique values
0 missing
SpMin8_Bh.s.numeric434 unique values
0 missing
SpMin2_Bh.i.numeric347 unique values
0 missing
Eig04_EA.bo.numeric678 unique values
0 missing
SM14_AEA.ri.numeric678 unique values
0 missing
ATSC3pnumeric1072 unique values
0 missing
ATS2pnumeric607 unique values
0 missing
Spnumeric779 unique values
0 missing
SaaaCnumeric315 unique values
0 missing
BIC1numeric258 unique values
0 missing
H.049numeric5 unique values
0 missing
Hynumeric338 unique values
0 missing
ATS3inumeric673 unique values
0 missing
ATSC3mnumeric1088 unique values
0 missing
SpMin5_Bh.v.numeric503 unique values
0 missing
SpMin6_Bh.s.numeric493 unique values
0 missing
CATS2D_05_DLnumeric10 unique values
0 missing
GATS6inumeric504 unique values
0 missing
Eta_Lnumeric1009 unique values
0 missing
SpMax4_Bh.s.numeric606 unique values
0 missing
ATSC4pnumeric1118 unique values
0 missing
ATSC8pnumeric1102 unique values
0 missing
P_VSA_LogP_6numeric102 unique values
0 missing
SpMax5_Bh.s.numeric666 unique values
0 missing
Show all 71 features

62 properties

NumberOfInstances
1238
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
15.61
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.99
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
119.93
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.04
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.74
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
1.04
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
30.93
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
12.06
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.48
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.21
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.03
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
1.98
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.06
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
1.67
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.88
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
7.08
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
0.62
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.1
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.6
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
395.04
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.16
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
289.78
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
9.89
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
6.62
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.95
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-CHEMBL1833
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1833
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1833
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1833
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1833
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1833
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1833
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1833
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1833
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1833
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1833
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1833
0 runs - estimation_procedure: 50 times Clustering
Define a new task