Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2599

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2599

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: CHEMBL2599 (TID: 10906), and it has 1004 rows and 70 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.

72 features

pXC50 (target)numeric282 unique values
0 missing
molecule_id (row identifier)nominal1004 unique values
0 missing
Chi0_EA.dm.numeric797 unique values
0 missing
CATS2D_09_PPnumeric2 unique values
0 missing
nArNHRnumeric3 unique values
0 missing
Chi1_EA.dm.numeric845 unique values
0 missing
CATS2D_09_DPnumeric4 unique values
0 missing
CATS2D_06_DPnumeric3 unique values
0 missing
P_VSA_e_3numeric306 unique values
0 missing
CATS2D_04_DDnumeric7 unique values
0 missing
GGI8numeric438 unique values
0 missing
P_VSA_p_2numeric557 unique values
0 missing
CATS2D_05_APnumeric5 unique values
0 missing
Hynumeric459 unique values
0 missing
CATS2D_04_DPnumeric4 unique values
0 missing
SpMAD_EA.bo.numeric342 unique values
0 missing
SAdonnumeric108 unique values
0 missing
CATS2D_04_DAnumeric11 unique values
0 missing
SsNH2numeric348 unique values
0 missing
CATS2D_00_DDnumeric6 unique values
0 missing
CATS2D_00_DPnumeric6 unique values
0 missing
CATS2D_00_PPnumeric6 unique values
0 missing
NsNH2numeric6 unique values
0 missing
O.057numeric7 unique values
0 missing
DLS_03numeric6 unique values
0 missing
P_VSA_LogP_5numeric679 unique values
0 missing
P_VSA_MR_5numeric742 unique values
0 missing
P_VSA_e_5numeric98 unique values
0 missing
P_VSA_m_3numeric165 unique values
0 missing
CATS2D_02_DAnumeric15 unique values
0 missing
P_VSA_i_3numeric492 unique values
0 missing
DLS_06numeric6 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
nArCONH2numeric2 unique values
0 missing
Mvnumeric162 unique values
0 missing
P_VSA_i_4numeric399 unique values
0 missing
P_VSA_v_2numeric634 unique values
0 missing
DLS_02numeric6 unique values
0 missing
CATS2D_09_APnumeric6 unique values
0 missing
NsOHnumeric9 unique values
0 missing
SsOHnumeric240 unique values
0 missing
P_VSA_LogP_2numeric277 unique values
0 missing
SAaccnumeric609 unique values
0 missing
P_VSA_LogP_7numeric111 unique values
0 missing
GGI7numeric471 unique values
0 missing
ATS7inumeric725 unique values
0 missing
P_VSA_LogP_4numeric403 unique values
0 missing
PDInumeric194 unique values
0 missing
Mpnumeric157 unique values
0 missing
ATS7enumeric728 unique values
0 missing
GATS1enumeric416 unique values
0 missing
SpMin7_Bh.p.numeric472 unique values
0 missing
Eta_C_Anumeric437 unique values
0 missing
ATS5enumeric671 unique values
0 missing
Eta_beta_Anumeric315 unique values
0 missing
CATS2D_09_PLnumeric8 unique values
0 missing
ATS8enumeric729 unique values
0 missing
ATS5inumeric688 unique values
0 missing
BACnumeric99 unique values
0 missing
ATS7vnumeric725 unique values
0 missing
ATSC7inumeric755 unique values
0 missing
GATS6snumeric646 unique values
0 missing
C.numeric154 unique values
0 missing
TPSA.NO.numeric560 unique values
0 missing
CATS2D_07_DPnumeric4 unique values
0 missing
ATSC1mnumeric851 unique values
0 missing
GATS1inumeric514 unique values
0 missing
ATSC8inumeric754 unique values
0 missing
ATSC4snumeric960 unique values
0 missing
N.066numeric4 unique values
0 missing
nRNH2numeric4 unique values
0 missing
GATS1mnumeric353 unique values
0 missing
Show all 72 features

62 properties

NumberOfInstances
1004
Number of instances (rows) of the dataset.
NumberOfFeatures
72
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
71
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.72
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.62
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
313.56
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.06
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
49.84
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
274.62
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
PercentageOfNumericFeatures
98.61
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
30.6
Third quartile of means 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.
PercentageOfSymbolicFeatures
1.39
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.22
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
5.74
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
15.68
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.04
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
3.22
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
14.71
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
191.75
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.5
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.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
30.72
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1SkewnessOfNumericAtts
0.64
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
26.55
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.32
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.3
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among 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.
Quartile2KurtosisOfNumericAtts
12.07
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.07
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
1.27
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.
MeanSkewnessOfNumericAtts
3.16
Mean skewness among 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.
MeanStdDevOfNumericAtts
22.8
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
2.62
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2599
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2599
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2599
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2599
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2599
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2599
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2599
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2599
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2599
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2599
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2599
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2599
0 runs - estimation_procedure: 50 times Clustering
Define a new task