Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5567

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5567

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: CHEMBL5567 (TID: 101018), and it has 630 rows and 68 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.

70 features

pXC50 (target)numeric467 unique values
0 missing
molecule_id (row identifier)nominal630 unique values
0 missing
ATSC3mnumeric559 unique values
0 missing
SpMin5_Bh.s.numeric311 unique values
0 missing
X3vnumeric545 unique values
0 missing
X5vnumeric522 unique values
0 missing
SpMin5_Bh.e.numeric332 unique values
0 missing
SpMin4_Bh.e.numeric352 unique values
0 missing
ATSC6vnumeric589 unique values
0 missing
Eta_Lnumeric519 unique values
0 missing
SpMin7_Bh.s.numeric241 unique values
0 missing
SpMin5_Bh.i.numeric335 unique values
0 missing
ATSC3pnumeric547 unique values
0 missing
ATSC1vnumeric497 unique values
0 missing
ATS2inumeric431 unique values
0 missing
ATSC2inumeric370 unique values
0 missing
SpMax4_Bh.e.numeric380 unique values
0 missing
ATSC5vnumeric583 unique values
0 missing
ATS2pnumeric391 unique values
0 missing
ATSC4pnumeric574 unique values
0 missing
ATSC2pnumeric512 unique values
0 missing
X4vnumeric543 unique values
0 missing
ATSC6mnumeric592 unique values
0 missing
SpMin4_Bh.i.numeric360 unique values
0 missing
X2vnumeric557 unique values
0 missing
ATSC4mnumeric588 unique values
0 missing
ATS3inumeric416 unique values
0 missing
ATS6inumeric489 unique values
0 missing
ATS3enumeric413 unique values
0 missing
ATSC5pnumeric585 unique values
0 missing
SpMax4_Bh.i.numeric368 unique values
0 missing
SpMin6_Bh.m.numeric311 unique values
0 missing
SpMin4_Bh.p.numeric343 unique values
0 missing
Eig14_AEA.ed.numeric344 unique values
0 missing
ATSC4inumeric408 unique values
0 missing
ATSC3inumeric392 unique values
0 missing
ATSC2vnumeric532 unique values
0 missing
ATSC1mnumeric512 unique values
0 missing
ATS2enumeric376 unique values
0 missing
SpMin6_Bh.s.numeric284 unique values
0 missing
ATS4enumeric454 unique values
0 missing
ATSC2mnumeric545 unique values
0 missing
SpMax4_Bh.p.numeric375 unique values
0 missing
SpMax5_Bh.e.numeric354 unique values
0 missing
Eig13_EA.ed.numeric374 unique values
0 missing
SM08_AEA.ri.numeric374 unique values
0 missing
P_VSA_LogP_7numeric80 unique values
0 missing
NssCH2numeric11 unique values
0 missing
nHnumeric26 unique values
0 missing
nCsp3numeric15 unique values
0 missing
ATS4inumeric433 unique values
0 missing
SpMin4_Bh.v.numeric350 unique values
0 missing
SpMin8_Bh.m.numeric387 unique values
0 missing
P_VSA_e_1numeric29 unique values
0 missing
P_VSA_m_1numeric28 unique values
0 missing
P_VSA_p_1numeric46 unique values
0 missing
P_VSA_s_2numeric33 unique values
0 missing
P_VSA_v_1numeric28 unique values
0 missing
ON1Vnumeric435 unique values
0 missing
Chi1_EA.bo.numeric511 unique values
0 missing
Xindexnumeric195 unique values
0 missing
X1vnumeric535 unique values
0 missing
P_VSA_i_3numeric381 unique values
0 missing
ATSC6pnumeric573 unique values
0 missing
P_VSA_LogP_4numeric273 unique values
0 missing
SpMin5_Bh.v.numeric347 unique values
0 missing
ATS7enumeric491 unique values
0 missing
Eta_betaP_Anumeric174 unique values
0 missing
X4solnumeric513 unique values
0 missing
ATSC4vnumeric584 unique values
0 missing
Show all 70 features

62 properties

NumberOfInstances
630
Number of instances (rows) of the dataset.
NumberOfFeatures
70
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
69
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
1.29
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
1.67
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
21.51
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.58
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.2
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.02
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
1.92
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.11
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.92
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.28
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
7.39
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
1.04
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-0.91
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
1.02
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
5.86
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-1.6
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
209.82
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
2.69
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
98.57
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.8
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-0.7
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.43
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
1.9
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
1.4
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
63.84
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.29
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.39
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-CHEMBL5567
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5567
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5567
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5567
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5567
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5567
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5567
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5567
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5567
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5567
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5567
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5567
0 runs - estimation_procedure: 50 times Clustering
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