Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5469

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5469

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: CHEMBL5469 (TID: 100995), and it has 785 rows and 69 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.

71 features

pXC50 (target)numeric240 unique values
0 missing
molecule_id (row identifier)nominal785 unique values
0 missing
Psi_e_1numeric685 unique values
0 missing
ATSC1inumeric471 unique values
0 missing
Chi1_EA.dm.numeric694 unique values
0 missing
SM03_AEA.ed.numeric456 unique values
0 missing
X2numeric691 unique values
0 missing
SM04_EAnumeric230 unique values
0 missing
ATSC2inumeric570 unique values
0 missing
ATSC8inumeric634 unique values
0 missing
SM04_AEA.ed.numeric515 unique values
0 missing
ATS2snumeric567 unique values
0 missing
Ramnumeric18 unique values
0 missing
SM02_EA.ed.numeric334 unique values
0 missing
SpMin7_Bh.p.numeric444 unique values
0 missing
Psi_e_0numeric707 unique values
0 missing
Chi1_EA.bo.numeric705 unique values
0 missing
SPInumeric696 unique values
0 missing
ATSC4inumeric624 unique values
0 missing
GGI2numeric36 unique values
0 missing
Eig05_EAnumeric522 unique values
0 missing
SM13_AEA.bo.numeric522 unique values
0 missing
ATS2mnumeric505 unique values
0 missing
Eta_epsinumeric593 unique values
0 missing
SM02_AEA.ed.numeric184 unique values
0 missing
IACnumeric676 unique values
0 missing
TIC0numeric676 unique values
0 missing
Eig08_AEA.ed.numeric545 unique values
0 missing
GGI10numeric223 unique values
0 missing
Dznumeric240 unique values
0 missing
GGI8numeric363 unique values
0 missing
X0numeric366 unique values
0 missing
XMODnumeric754 unique values
0 missing
Eta_Cnumeric763 unique values
0 missing
ATSC7inumeric638 unique values
0 missing
Eig04_EAnumeric500 unique values
0 missing
SM12_AEA.bo.numeric500 unique values
0 missing
SpMax7_Bh.i.numeric430 unique values
0 missing
SM03_EA.ri.numeric501 unique values
0 missing
nArNHRnumeric3 unique values
0 missing
GMTIVnumeric761 unique values
0 missing
SpAD_EA.ed.numeric725 unique values
0 missing
SMTIVnumeric758 unique values
0 missing
Eig06_AEA.dm.numeric565 unique values
0 missing
Psi_i_snumeric504 unique values
0 missing
ON0numeric150 unique values
0 missing
ZM2Kupnumeric759 unique values
0 missing
ZM2Madnumeric761 unique values
0 missing
Eig05_AEA.ri.numeric537 unique values
0 missing
IDDMnumeric305 unique values
0 missing
SM03_EAnumeric22 unique values
0 missing
Eig05_AEA.ed.numeric561 unique values
0 missing
MWnumeric694 unique values
0 missing
ATS1enumeric509 unique values
0 missing
Eig14_AEA.ed.numeric513 unique values
0 missing
Eig06_AEA.ed.numeric556 unique values
0 missing
ATSC5inumeric627 unique values
0 missing
TIC1numeric735 unique values
0 missing
Eig05_EA.ed.numeric657 unique values
0 missing
SM14_AEA.dm.numeric657 unique values
0 missing
LPRSnumeric725 unique values
0 missing
S1Knumeric625 unique values
0 missing
Eig08_EA.ed.numeric627 unique values
0 missing
SM03_AEA.ri.numeric627 unique values
0 missing
Eig15_AEA.dm.numeric558 unique values
0 missing
ATSC3inumeric617 unique values
0 missing
ATS7snumeric625 unique values
0 missing
ATS8mnumeric633 unique values
0 missing
ATS5enumeric584 unique values
0 missing
Eig03_EA.ri.numeric472 unique values
0 missing
Eta_betaSnumeric87 unique values
0 missing
Show all 71 features

62 properties

NumberOfInstances
785
Number of instances (rows) of the dataset.
NumberOfFeatures
71
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
70
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal 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.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Dimensionality
0.09
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.11
Second quartile (Median) of kurtosis 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
-0.03
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
5.35
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
447.06
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
0.18
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.68
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.65
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
5.97
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.02
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
31380.15
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
0.53
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
98.59
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
18.61
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.06
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.41
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
1.81
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.09
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.32
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
19842.74
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.24
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
4.69
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
2.49
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
0.34
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
730.25
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.53
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.47
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.32
First quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5469
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5469
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5469
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5469
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5469
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5469
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5469
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5469
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5469
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5469
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5469
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5469
0 runs - estimation_procedure: 50 times Clustering
Define a new task