Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2283

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2283

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: CHEMBL2283 (TID: 12877), and it has 33 rows and 61 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.

63 features

pXC50 (target)numeric32 unique values
0 missing
molecule_id (row identifier)nominal33 unique values
0 missing
VvdwZAZnumeric28 unique values
0 missing
CATS2D_02_ALnumeric6 unique values
0 missing
CATS2D_04_ALnumeric11 unique values
0 missing
CATS2D_05_LLnumeric4 unique values
0 missing
CATS2D_06_LLnumeric6 unique values
0 missing
JGI4numeric18 unique values
0 missing
RBNnumeric8 unique values
0 missing
S3Knumeric27 unique values
0 missing
SpMAD_EA.bo.numeric23 unique values
0 missing
ATS4mnumeric30 unique values
0 missing
Eig04_AEA.dm.numeric24 unique values
0 missing
Eig04_AEA.ed.numeric20 unique values
0 missing
Eig04_AEA.ri.numeric23 unique values
0 missing
Eig04_EAnumeric19 unique values
0 missing
Eig04_EA.bo.numeric19 unique values
0 missing
Eig04_EA.ed.numeric20 unique values
0 missing
Eig04_EA.ri.numeric23 unique values
0 missing
Eig06_EA.ri.numeric27 unique values
0 missing
Eta_alphanumeric26 unique values
0 missing
Eta_Cnumeric31 unique values
0 missing
SM09_EAnumeric20 unique values
0 missing
SM11_EAnumeric20 unique values
0 missing
SM12_AEA.bo.numeric19 unique values
0 missing
SM12_EAnumeric21 unique values
0 missing
SM13_AEA.dm.numeric20 unique values
0 missing
SM14_AEA.ri.numeric19 unique values
0 missing
SpMax4_Bh.m.numeric21 unique values
0 missing
SpMax5_Bh.m.numeric31 unique values
0 missing
X0solnumeric21 unique values
0 missing
X0vnumeric28 unique values
0 missing
X1solnumeric21 unique values
0 missing
X1vnumeric28 unique values
0 missing
X2solnumeric24 unique values
0 missing
X3solnumeric24 unique values
0 missing
X3vnumeric30 unique values
0 missing
X4solnumeric24 unique values
0 missing
X4vnumeric30 unique values
0 missing
XMODnumeric28 unique values
0 missing
ZM2Madnumeric28 unique values
0 missing
Eig02_AEA.dm.numeric30 unique values
0 missing
X5solnumeric24 unique values
0 missing
ATS3pnumeric27 unique values
0 missing
ATS3vnumeric28 unique values
0 missing
ATSC7enumeric30 unique values
0 missing
Uindexnumeric21 unique values
0 missing
AMWnumeric28 unique values
0 missing
IC2numeric27 unique values
0 missing
Eig04_AEA.bo.numeric22 unique values
0 missing
Eig07_EA.ri.numeric19 unique values
0 missing
SpMax7_Bh.m.numeric21 unique values
0 missing
Eig01_EAnumeric15 unique values
0 missing
SM09_AEA.bo.numeric15 unique values
0 missing
SpDiam_EAnumeric15 unique values
0 missing
SpMax_EAnumeric15 unique values
0 missing
ATSC3vnumeric28 unique values
0 missing
Mvnumeric27 unique values
0 missing
ATS1vnumeric28 unique values
0 missing
MATS1mnumeric27 unique values
0 missing
CATS2D_07_LLnumeric5 unique values
0 missing
P_VSA_i_3numeric23 unique values
0 missing
PHInumeric26 unique values
0 missing
Show all 63 features

62 properties

NumberOfInstances
33
Number of instances (rows) of the dataset.
NumberOfFeatures
63
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
62
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
3.27
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.48
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
75.17
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.72
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.74
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
2.09
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
0.72
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
13.98
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.68
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.41
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.08
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
-0.14
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
1.91
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
1.04
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.33
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
5.17
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
0.88
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.7
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
1.08
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
12.95
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.01
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
202.29
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
1.34
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
98.41
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
7.01
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-0.73
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.59
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-CHEMBL2283
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2283
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2283
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2283
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2283
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2283
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2283
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2283
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2283
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2283
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2283
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2283
0 runs - estimation_procedure: 50 times Clustering
Define a new task