Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3969

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3969

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: CHEMBL3969 (TID: 11016), and it has 183 rows and 67 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.

69 features

pXC50 (target)numeric163 unique values
0 missing
molecule_id (row identifier)nominal183 unique values
0 missing
SM05_EA.bo.numeric115 unique values
0 missing
SpDiam_AEA.bo.numeric130 unique values
0 missing
SM06_EA.bo.numeric142 unique values
0 missing
SM03_EA.bo.numeric64 unique values
0 missing
SpMax3_Bh.m.numeric155 unique values
0 missing
SdOnumeric155 unique values
0 missing
Eig03_EA.bo.numeric129 unique values
0 missing
SM13_AEA.ri.numeric129 unique values
0 missing
Eig03_AEA.bo.numeric138 unique values
0 missing
Eig01_AEA.bo.numeric95 unique values
0 missing
SpMax_AEA.bo.numeric95 unique values
0 missing
X2vnumeric172 unique values
0 missing
SM14_AEA.ed.numeric133 unique values
0 missing
SM04_EA.bo.numeric134 unique values
0 missing
SpDiam_AEA.ed.numeric123 unique values
0 missing
SpDiam_EAnumeric104 unique values
0 missing
ATS1mnumeric145 unique values
0 missing
SM06_AEA.bo.numeric136 unique values
0 missing
SddssSnumeric101 unique values
0 missing
SpMax3_Bh.e.numeric151 unique values
0 missing
SM11_EAnumeric134 unique values
0 missing
SM12_AEA.ed.numeric135 unique values
0 missing
SM13_AEA.ed.numeric135 unique values
0 missing
X3vnumeric169 unique values
0 missing
SM10_AEA.ed.numeric135 unique values
0 missing
SM11_AEA.ed.numeric132 unique values
0 missing
SM15_EA.ed.numeric123 unique values
0 missing
X2solnumeric152 unique values
0 missing
X1vnumeric163 unique values
0 missing
SpMax3_Bh.i.numeric153 unique values
0 missing
P_VSA_e_3numeric53 unique values
0 missing
SpMax1_Bh.p.numeric121 unique values
0 missing
Eig01_EA.bo.numeric92 unique values
0 missing
SM11_AEA.ri.numeric92 unique values
0 missing
SpMax_EA.bo.numeric92 unique values
0 missing
P_VSA_s_1numeric9 unique values
0 missing
SpMax4_Bh.m.numeric147 unique values
0 missing
ZM2Madnumeric167 unique values
0 missing
SM03_EA.ed.numeric95 unique values
0 missing
SM05_EAnumeric73 unique values
0 missing
SpMax3_Bh.p.numeric148 unique values
0 missing
SM06_EAnumeric138 unique values
0 missing
SM05_EA.ed.numeric128 unique values
0 missing
SM06_EA.ed.numeric136 unique values
0 missing
SM09_AEA.ed.numeric133 unique values
0 missing
SpMax1_Bh.v.numeric130 unique values
0 missing
SM05_AEA.bo.numeric135 unique values
0 missing
SpDiam_AEA.dm.numeric95 unique values
0 missing
Eig01_AEA.ed.numeric91 unique values
0 missing
Eig01_EAnumeric97 unique values
0 missing
SM09_AEA.bo.numeric97 unique values
0 missing
SpMax_AEA.ed.numeric91 unique values
0 missing
SpMax_EAnumeric97 unique values
0 missing
SM08_AEA.ed.numeric137 unique values
0 missing
Eig01_AEA.dm.numeric87 unique values
0 missing
SpMax1_Bh.m.numeric94 unique values
0 missing
SpMax_AEA.dm.numeric87 unique values
0 missing
P_VSA_i_4numeric59 unique values
0 missing
SM04_AEA.bo.numeric134 unique values
0 missing
Eig01_EA.ed.numeric104 unique values
0 missing
SM10_AEA.dm.numeric104 unique values
0 missing
SpMax_EA.ed.numeric104 unique values
0 missing
SpMax3_Bh.v.numeric151 unique values
0 missing
N.numeric68 unique values
0 missing
nNnumeric8 unique values
0 missing
D.Dtr05numeric64 unique values
0 missing
SpMax4_Bh.p.numeric144 unique values
0 missing
Show all 69 features

62 properties

NumberOfInstances
183
Number of instances (rows) of the dataset.
NumberOfFeatures
69
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
68
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
3.92
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
4.47
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
12.06
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.91
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.51
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
3.55
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.38
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-1.19
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
6.15
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
4.34
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
-1.26
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-0.98
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.93
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
31.72
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-2.96
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
164.69
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
6
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
98.55
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
11.27
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.79
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.45
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
4.15
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.12
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
-0.14
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
73.58
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.77
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.48
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-CHEMBL3969
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3969
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3969
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3969
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3969
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3969
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3969
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3969
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3969
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3969
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3969
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3969
0 runs - estimation_procedure: 50 times Clustering
Define a new task