Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6000

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6000

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: CHEMBL6000 (TID: 101405), and it has 117 rows and 65 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.

67 features

pXC50 (target)numeric46 unique values
0 missing
molecule_id (row identifier)nominal117 unique values
0 missing
Eig02_EA.bo.numeric85 unique values
0 missing
SM12_AEA.ri.numeric85 unique values
0 missing
P_VSA_MR_7numeric40 unique values
0 missing
CATS2D_01_DAnumeric2 unique values
0 missing
D.Dtr05numeric86 unique values
0 missing
nPyrrolesnumeric3 unique values
0 missing
nPyrazolesnumeric2 unique values
0 missing
SaaNHnumeric60 unique values
0 missing
Eig02_AEA.dm.numeric101 unique values
0 missing
SRW09numeric43 unique values
0 missing
CATS2D_09_DAnumeric5 unique values
0 missing
P_VSA_s_6numeric79 unique values
0 missing
nR05numeric5 unique values
0 missing
N.073numeric4 unique values
0 missing
SpMax1_Bh.i.numeric83 unique values
0 missing
SRW05numeric7 unique values
0 missing
SRW07numeric20 unique values
0 missing
C.026numeric8 unique values
0 missing
SM02_EA.dm.numeric73 unique values
0 missing
SpMax2_Bh.m.numeric75 unique values
0 missing
GATS4snumeric108 unique values
0 missing
ATSC3enumeric108 unique values
0 missing
DELSnumeric117 unique values
0 missing
SpMax8_Bh.s.numeric103 unique values
0 missing
D.Dtr09numeric70 unique values
0 missing
ATSC4snumeric117 unique values
0 missing
Eig02_AEA.bo.numeric88 unique values
0 missing
SpDiam_EA.dm.numeric34 unique values
0 missing
SM12_EA.dm.numeric64 unique values
0 missing
SM14_EA.dm.numeric62 unique values
0 missing
GATS2enumeric103 unique values
0 missing
SM10_EA.dm.numeric66 unique values
0 missing
Eig01_EA.dm.numeric32 unique values
0 missing
SpMax_EA.dm.numeric32 unique values
0 missing
MLOGP2numeric99 unique values
0 missing
GATS6snumeric115 unique values
0 missing
SpMax1_Bh.e.numeric84 unique values
0 missing
SpMin1_Bh.p.numeric74 unique values
0 missing
SM06_EA.dm.numeric77 unique values
0 missing
SM08_EA.dm.numeric68 unique values
0 missing
ATSC4enumeric102 unique values
0 missing
SpMax3_Bh.i.numeric71 unique values
0 missing
IC3numeric102 unique values
0 missing
P_VSA_p_3numeric104 unique values
0 missing
P_VSA_v_3numeric104 unique values
0 missing
BLTA96numeric82 unique values
0 missing
BLTD48numeric78 unique values
0 missing
BLTF96numeric77 unique values
0 missing
MLOGPnumeric94 unique values
0 missing
Eig03_AEA.dm.numeric84 unique values
0 missing
TIEnumeric117 unique values
0 missing
SM04_EA.dm.numeric77 unique values
0 missing
C.033numeric3 unique values
0 missing
Eig03_EA.bo.numeric73 unique values
0 missing
SM13_AEA.ri.numeric73 unique values
0 missing
nR09numeric5 unique values
0 missing
GATS1mnumeric91 unique values
0 missing
SpMaxA_EA.dm.numeric48 unique values
0 missing
SpMax1_Bh.v.numeric83 unique values
0 missing
AECCnumeric103 unique values
0 missing
SAaccnumeric92 unique values
0 missing
ATSC6enumeric105 unique values
0 missing
JGI8numeric10 unique values
0 missing
H.048numeric3 unique values
0 missing
SpMax7_Bh.s.numeric106 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
117
Number of instances (rows) of the dataset.
NumberOfFeatures
67
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
66
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
PercentageOfNumericFeatures
98.51
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
4.81
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
1.49
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
-1.94
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.14
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
3.08
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
-0.13
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.48
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
87.92
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
1.08
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.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
1.07
Mean kurtosis among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.04
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
15.98
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.26
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.35
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
0.61
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.57
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
3.19
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
0.55
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
7.1
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
0.72
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.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.8
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.03
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
12.29
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.77
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
1.79
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
151.9
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6000
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6000
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6000
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6000
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6000
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6000
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6000
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6000
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6000
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6000
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6000
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6000
0 runs - estimation_procedure: 50 times Clustering
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