Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2978

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2978

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: CHEMBL2978 (TID: 10113), and it has 131 rows and 63 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.

65 features

pXC50 (target)numeric87 unique values
0 missing
molecule_id (row identifier)nominal131 unique values
0 missing
SpMax2_Bh.v.numeric66 unique values
0 missing
SpMax2_Bh.p.numeric67 unique values
0 missing
SpMax2_Bh.i.numeric67 unique values
0 missing
SpMax2_Bh.e.numeric73 unique values
0 missing
Eig11_EA.bo.numeric75 unique values
0 missing
Eta_betaPnumeric28 unique values
0 missing
Eig11_AEA.bo.numeric73 unique values
0 missing
IC2numeric92 unique values
0 missing
SpMax6_Bh.i.numeric65 unique values
0 missing
SpMin7_Bh.i.numeric57 unique values
0 missing
C.002numeric8 unique values
0 missing
Eig09_EA.bo.numeric68 unique values
0 missing
SpMaxA_AEA.ri.numeric31 unique values
0 missing
SpMin2_Bh.i.numeric48 unique values
0 missing
SpMin7_Bh.s.numeric31 unique values
0 missing
Eig13_AEA.bo.numeric67 unique values
0 missing
ATS7vnumeric111 unique values
0 missing
ATS8vnumeric109 unique values
0 missing
ATSC4inumeric113 unique values
0 missing
ATSC4pnumeric125 unique values
0 missing
Eig05_EA.bo.numeric71 unique values
0 missing
Eig14_AEA.ri.numeric53 unique values
0 missing
Eig14_EAnumeric36 unique values
0 missing
Eig14_EA.ed.numeric44 unique values
0 missing
Eig14_EA.ri.numeric54 unique values
0 missing
Eig15_AEA.ri.numeric79 unique values
0 missing
Eig15_EAnumeric57 unique values
0 missing
Eig15_EA.ri.numeric79 unique values
0 missing
SM08_AEA.dm.numeric36 unique values
0 missing
SM09_AEA.dm.numeric57 unique values
0 missing
SM09_AEA.ri.numeric44 unique values
0 missing
SM15_AEA.ri.numeric71 unique values
0 missing
SpMin3_Bh.m.numeric63 unique values
0 missing
nCsnumeric9 unique values
0 missing
SpMin2_Bh.e.numeric50 unique values
0 missing
ATSC7inumeric113 unique values
0 missing
Eig13_AEA.ed.numeric68 unique values
0 missing
SpMin3_Bh.v.numeric64 unique values
0 missing
SpMin6_Bh.e.numeric56 unique values
0 missing
SpMin6_Bh.i.numeric58 unique values
0 missing
SpMin6_Bh.p.numeric65 unique values
0 missing
SpMax6_Bh.e.numeric68 unique values
0 missing
SpMax7_Bh.v.numeric65 unique values
0 missing
ATS6pnumeric102 unique values
0 missing
ATS6vnumeric107 unique values
0 missing
ATS7enumeric109 unique values
0 missing
ATS7pnumeric104 unique values
0 missing
ATS8pnumeric112 unique values
0 missing
ATSC2pnumeric114 unique values
0 missing
ATSC3inumeric110 unique values
0 missing
ATSC3pnumeric121 unique values
0 missing
ATSC7pnumeric127 unique values
0 missing
ATSC8inumeric113 unique values
0 missing
ATSC8pnumeric123 unique values
0 missing
Eta_Cnumeric127 unique values
0 missing
Eta_Lnumeric119 unique values
0 missing
SpMin3_Bh.s.numeric48 unique values
0 missing
SpMin6_Bh.m.numeric41 unique values
0 missing
SpMin6_Bh.v.numeric56 unique values
0 missing
SpMin7_Bh.e.numeric51 unique values
0 missing
SpMin7_Bh.m.numeric44 unique values
0 missing
X2solnumeric97 unique values
0 missing
IC3numeric86 unique values
0 missing
Show all 65 features

62 properties

NumberOfInstances
131
Number of instances (rows) of the dataset.
NumberOfFeatures
65
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
64
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
9.22
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
5.6
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
98.91
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
11.85
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.05
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
1.61
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
30.26
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
5.13
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
2.31
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.11
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.56
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
17.31
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.5
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
4.12
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.73
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
4.14
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
3.3
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
0.17
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.33
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
91.58
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.11
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
50.24
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
35.41
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
98.46
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
4.35
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.8
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.54
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-CHEMBL2978
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2978
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2978
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2978
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2978
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2978
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2978
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2978
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2978
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2978
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2978
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2978
0 runs - estimation_procedure: 50 times Clustering
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