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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1946

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1946

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by unknown
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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: CHEMBL1946 (TID: 11085), and it has 712 rows and 66 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.

68 features

pXC50 (target)numeric518 unique values
0 missing
Chi0_AEA.ed.numeric362 unique values
0 missing
Eig09_EA.ri.numeric460 unique values
0 missing
Chi0_AEA.dm.numeric362 unique values
0 missing
Chi0_AEA.bo.numeric362 unique values
0 missing
SpMin2_Bh.p.numeric212 unique values
0 missing
SpMaxA_AEA.ri.numeric149 unique values
0 missing
IC0numeric241 unique values
0 missing
AACnumeric241 unique values
0 missing
Chi0_EA.ed.numeric505 unique values
0 missing
X3numeric497 unique values
0 missing
SM02_AEA.dm.numeric385 unique values
0 missing
Eig08_EAnumeric385 unique values
0 missing
NNRSnumeric10 unique values
0 missing
ATSC5vnumeric660 unique values
0 missing
X1MulPernumeric596 unique values
0 missing
Eig12_EA.bo.numeric461 unique values
0 missing
RDCHInumeric468 unique values
0 missing
Chi0_AEA.ri.numeric362 unique values
0 missing
Chi0_EAnumeric362 unique values
0 missing
Eig09_AEA.ri.numeric466 unique values
0 missing
X1Madnumeric588 unique values
0 missing
Eig08_EA.bo.numeric394 unique values
0 missing
Chi1_EA.ed.numeric487 unique values
0 missing
SpMin3_Bh.i.numeric292 unique values
0 missing
ATS7enumeric521 unique values
0 missing
Eig11_AEA.ri.numeric496 unique values
0 missing
X1Pernumeric604 unique values
0 missing
Eig11_EA.bo.numeric455 unique values
0 missing
ATSC5inumeric537 unique values
0 missing
SpMax4_Bh.m.numeric374 unique values
0 missing
ATS5pnumeric524 unique values
0 missing
X1numeric349 unique values
0 missing
Eig12_EA.ri.numeric502 unique values
0 missing
SIC0numeric123 unique values
0 missing
Eig12_EA.ed.numeric430 unique values
0 missing
GATS3vnumeric251 unique values
0 missing
SpMax_AEA.dm.numeric177 unique values
0 missing
SpDiam_AEA.dm.numeric177 unique values
0 missing
Eig01_AEA.dm.numeric177 unique values
0 missing
Psi_i_Anumeric294 unique values
0 missing
Psi_e_Anumeric294 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
SM07_AEA.ri.numeric430 unique values
0 missing
RCInumeric37 unique values
0 missing
GGI8numeric220 unique values
0 missing
SdOnumeric573 unique values
0 missing
nR12numeric3 unique values
0 missing
D.Dtr12numeric57 unique values
0 missing
SpMin2_Bh.m.numeric232 unique values
0 missing
SaasCnumeric619 unique values
0 missing
SM09_AEA.dm.numeric368 unique values
0 missing
CENTnumeric442 unique values
0 missing
RFDnumeric35 unique values
0 missing
BLTA96numeric252 unique values
0 missing
Eig12_AEA.ri.numeric492 unique values
0 missing
CATS2D_04_LLnumeric29 unique values
0 missing
Eig10_EA.bo.numeric431 unique values
0 missing
GMTInumeric519 unique values
0 missing
SM10_AEA.ri.numeric430 unique values
0 missing
molecule_id (row identifier)nominal712 unique values
0 missing
Eig15_EA.ri.numeric464 unique values
0 missing
Eig15_EA.ed.numeric430 unique values
0 missing
Eig15_EAnumeric368 unique values
0 missing
MLOGP2numeric406 unique values
0 missing
MLOGPnumeric396 unique values
0 missing
BLTF96numeric238 unique values
0 missing
BLTD48numeric255 unique values
0 missing
Show all 68 features

62 properties

NumberOfInstances
712
Number of instances (rows) of the dataset.
NumberOfFeatures
68
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
67
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
PercentageOfMissingValues
0
Percentage of missing values.
PercentageOfNumericFeatures
98.53
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
1.47
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
0.01
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
0.23
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.
Quartile1SkewnessOfNumericAtts
-0.12
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.27
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
0.62
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
1.72
Second quartile (Median) of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
0.73
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.73
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
2.39
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
7.97
Third quartile of means among attributes of the numeric type.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Quartile3SkewnessOfNumericAtts
1.26
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.19
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.22
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
129.88
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
0.1
Number of attributes divided by the number of instances.
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.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
16.91
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
7450.01
Maximum of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MaxSkewnessOfNumericAtts
3.62
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
7783.31
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
2.28
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
MeanSkewnessOfNumericAtts
0.8
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
130.88
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-1.32
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.09
Minimum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-0.9
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.03
Minimum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1946
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1946
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1946
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1946
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1946
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1946
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1946
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1946
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1946
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1946
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1946
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1946
0 runs - estimation_procedure: 50 times Clustering
Define a new task