Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2577

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2577

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: CHEMBL2577 (TID: 11097), and it has 120 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)numeric113 unique values
0 missing
molecule_id (row identifier)nominal120 unique values
0 missing
Eig03_AEA.dm.numeric59 unique values
0 missing
Eig05_AEA.dm.numeric88 unique values
0 missing
SpMax3_Bh.m.numeric80 unique values
0 missing
Eig04_EA.ed.numeric79 unique values
0 missing
Eig05_AEA.ri.numeric89 unique values
0 missing
Eig05_EAnumeric71 unique values
0 missing
Eig13_EA.bo.numeric66 unique values
0 missing
SM13_AEA.bo.numeric71 unique values
0 missing
SM13_AEA.dm.numeric79 unique values
0 missing
GGI6numeric71 unique values
0 missing
ATS1mnumeric80 unique values
0 missing
GATS2vnumeric85 unique values
0 missing
SM09_AEA.ed.numeric72 unique values
0 missing
X1vnumeric100 unique values
0 missing
P_VSA_s_6numeric51 unique values
0 missing
ATS4mnumeric106 unique values
0 missing
ATSC6enumeric107 unique values
0 missing
Eig05_AEA.bo.numeric69 unique values
0 missing
Eig12_AEA.ed.numeric58 unique values
0 missing
ATSC6mnumeric112 unique values
0 missing
AACnumeric66 unique values
0 missing
IC0numeric66 unique values
0 missing
Eta_C_Anumeric100 unique values
0 missing
ATSC5mnumeric113 unique values
0 missing
TIC1numeric85 unique values
0 missing
X2vnumeric106 unique values
0 missing
ATSC2pnumeric93 unique values
0 missing
ZM1Madnumeric92 unique values
0 missing
ATS1vnumeric82 unique values
0 missing
ATS2vnumeric88 unique values
0 missing
Eig13_EAnumeric64 unique values
0 missing
Eig13_EA.ri.numeric86 unique values
0 missing
MPC07numeric61 unique values
0 missing
MPC09numeric56 unique values
0 missing
Psi_i_1numeric100 unique values
0 missing
SM07_AEA.dm.numeric64 unique values
0 missing
C.numeric41 unique values
0 missing
Eig05_EA.ri.numeric77 unique values
0 missing
GGI3numeric49 unique values
0 missing
GGI7numeric72 unique values
0 missing
SM03_EA.ed.numeric51 unique values
0 missing
SM04_EA.ed.numeric78 unique values
0 missing
SM05_EA.ed.numeric69 unique values
0 missing
SM06_AEA.ed.numeric71 unique values
0 missing
SM07_AEA.ed.numeric73 unique values
0 missing
SM08_AEA.ed.numeric72 unique values
0 missing
SM09_EA.ri.numeric97 unique values
0 missing
SM10_AEA.ed.numeric75 unique values
0 missing
SM10_EAnumeric79 unique values
0 missing
SM10_EA.ri.numeric102 unique values
0 missing
SM11_EAnumeric77 unique values
0 missing
SM12_EAnumeric75 unique values
0 missing
SM14_AEA.ed.numeric73 unique values
0 missing
SM15_EAnumeric75 unique values
0 missing
SM06_EA.ed.numeric70 unique values
0 missing
SM11_AEA.ed.numeric73 unique values
0 missing
SM12_AEA.ed.numeric73 unique values
0 missing
SM13_AEA.ed.numeric74 unique values
0 missing
SM13_EAnumeric75 unique values
0 missing
SM14_EAnumeric75 unique values
0 missing
ATS5mnumeric109 unique values
0 missing
Show all 63 features

62 properties

NumberOfInstances
120
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.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.33
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.54
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
10.25
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.18
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
1.13
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
196.77
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
PercentageOfNumericFeatures
98.41
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
16.27
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
1.59
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
-2.03
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.65
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
1.04
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.08
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
-0.96
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.76
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
65.28
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
2.54
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
0.17
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1SkewnessOfNumericAtts
0.09
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
17.99
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.27
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.03
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
-0.39
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.53
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
7.53
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
0.3
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
3.52
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
0.35
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-CHEMBL2577
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2577
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2577
0 runs - estimation_procedure: 50 times Clustering
Define a new task