Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4050

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4050

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL4050 (TID: 11751), and it has 75 rows and 62 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.

64 features

pXC50 (target)numeric46 unique values
0 missing
molecule_id (row identifier)nominal75 unique values
0 missing
ATS3enumeric60 unique values
0 missing
SIC0numeric45 unique values
0 missing
ATS3inumeric61 unique values
0 missing
ATS4enumeric62 unique values
0 missing
Eta_Lnumeric69 unique values
0 missing
SM08_EA.ri.numeric64 unique values
0 missing
SpMin2_Bh.m.numeric26 unique values
0 missing
BIC0numeric44 unique values
0 missing
ATS4inumeric61 unique values
0 missing
ATS5inumeric63 unique values
0 missing
ATSC5vnumeric69 unique values
0 missing
ATSC8vnumeric69 unique values
0 missing
TIC4numeric62 unique values
0 missing
TIC5numeric62 unique values
0 missing
SpMin3_Bh.s.numeric40 unique values
0 missing
P_VSA_i_3numeric59 unique values
0 missing
ATSC3mnumeric69 unique values
0 missing
ATSC4vnumeric68 unique values
0 missing
SpMin8_Bh.s.numeric38 unique values
0 missing
ATS2inumeric60 unique values
0 missing
ON1Vnumeric64 unique values
0 missing
TIC3numeric62 unique values
0 missing
X1MulPernumeric66 unique values
0 missing
ATSC2vnumeric67 unique values
0 missing
SpMaxA_EA.bo.numeric37 unique values
0 missing
ATSC1vnumeric67 unique values
0 missing
ATSC3vnumeric69 unique values
0 missing
nHnumeric23 unique values
0 missing
ATS5enumeric66 unique values
0 missing
TIC2numeric63 unique values
0 missing
ATSC1pnumeric68 unique values
0 missing
IC5numeric62 unique values
0 missing
SM07_EA.ri.numeric63 unique values
0 missing
SM09_EA.ri.numeric63 unique values
0 missing
ATSC2mnumeric68 unique values
0 missing
SM06_EA.ri.numeric63 unique values
0 missing
SM11_EA.ri.numeric63 unique values
0 missing
SM12_EA.ri.numeric65 unique values
0 missing
ATS3pnumeric66 unique values
0 missing
Eta_Cnumeric69 unique values
0 missing
ATSC7vnumeric69 unique values
0 missing
MATS2snumeric59 unique values
0 missing
ATS7pnumeric65 unique values
0 missing
SM10_EA.ri.numeric63 unique values
0 missing
SAtotnumeric68 unique values
0 missing
SpMin3_Bh.p.numeric31 unique values
0 missing
ATS1enumeric64 unique values
0 missing
ATS1inumeric58 unique values
0 missing
ATS2enumeric61 unique values
0 missing
ISIZnumeric38 unique values
0 missing
nATnumeric38 unique values
0 missing
nBTnumeric38 unique values
0 missing
Senumeric68 unique values
0 missing
Sinumeric68 unique values
0 missing
X1Pernumeric66 unique values
0 missing
GATS6enumeric64 unique values
0 missing
GATS6snumeric64 unique values
0 missing
P_VSA_e_1numeric27 unique values
0 missing
P_VSA_m_1numeric25 unique values
0 missing
P_VSA_p_1numeric28 unique values
0 missing
P_VSA_s_2numeric27 unique values
0 missing
P_VSA_v_1numeric25 unique values
0 missing
Show all 64 features

62 properties

NumberOfInstances
75
Number of instances (rows) of the dataset.
NumberOfFeatures
64
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
63
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
ClassEntropy
Entropy of the target attribute values.
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.
Dimensionality
0.85
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
9.55
Second quartile (Median) of kurtosis 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.
MeanSkewnessOfNumericAtts
1.65
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
11.4
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
27.5
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
1.65
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.27
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
1.2
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
33.92
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.1
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
834.65
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
20.62
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
98.44
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
82.91
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-4.32
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.56
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
4.97
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
3.33
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
179.35
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
4.29
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
18.32
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
5.04
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
12.19
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
110.43
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.1
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.4
Average class difference between consecutive instances.
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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4050
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4050
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4050
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4050
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4050
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4050
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4050
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4050
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4050
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4050
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4050
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4050
0 runs - estimation_procedure: 50 times Clustering
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