Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2337

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2337

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: CHEMBL2337 (TID: 11682), and it has 636 rows and 64 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.

66 features

pXC50 (target)numeric406 unique values
0 missing
molecule_id (row identifier)nominal636 unique values
0 missing
GGI9numeric237 unique values
0 missing
ATS8vnumeric385 unique values
0 missing
ATS8pnumeric369 unique values
0 missing
SpMax3_Bh.m.numeric235 unique values
0 missing
ATS7vnumeric375 unique values
0 missing
SpMax6_Bh.m.numeric309 unique values
0 missing
MAXDNnumeric467 unique values
0 missing
CATS2D_02_AAnumeric7 unique values
0 missing
GGI10numeric177 unique values
0 missing
SpMax3_Bh.e.numeric186 unique values
0 missing
GGI8numeric248 unique values
0 missing
SPInumeric421 unique values
0 missing
SaasNnumeric47 unique values
0 missing
S0Knumeric155 unique values
0 missing
Eig13_AEA.bo.numeric247 unique values
0 missing
SM04_EA.bo.numeric330 unique values
0 missing
Eig03_EAnumeric267 unique values
0 missing
SM11_AEA.bo.numeric267 unique values
0 missing
SpMax1_Bh.e.numeric161 unique values
0 missing
Eta_Bnumeric216 unique values
0 missing
Eig03_AEA.ri.numeric295 unique values
0 missing
Eig03_AEA.ed.numeric233 unique values
0 missing
piPC02numeric128 unique values
0 missing
SM02_EA.bo.numeric128 unique values
0 missing
C.025numeric7 unique values
0 missing
Eig03_EA.ed.numeric280 unique values
0 missing
SM12_AEA.dm.numeric280 unique values
0 missing
TIC1numeric485 unique values
0 missing
ATSC2snumeric572 unique values
0 missing
Eta_alphanumeric322 unique values
0 missing
ATS2mnumeric349 unique values
0 missing
NaasNnumeric2 unique values
0 missing
SpMax8_Bh.s.numeric338 unique values
0 missing
ZM1Madnumeric497 unique values
0 missing
IVDEnumeric194 unique values
0 missing
SpMax2_Bh.m.numeric213 unique values
0 missing
ATS2snumeric397 unique values
0 missing
ATSC1snumeric528 unique values
0 missing
HDcpxnumeric108 unique values
0 missing
Eig02_EA.bo.numeric212 unique values
0 missing
SM12_AEA.ri.numeric212 unique values
0 missing
Chi0_EA.ri.numeric523 unique values
0 missing
X0numeric227 unique values
0 missing
SpMax3_Bh.i.numeric167 unique values
0 missing
IDMnumeric308 unique values
0 missing
ZM2Pernumeric555 unique values
0 missing
SpDiam_EA.bo.numeric186 unique values
0 missing
Chi0_AEA.bo.numeric324 unique values
0 missing
Chi0_AEA.dm.numeric324 unique values
0 missing
Chi0_AEA.ed.numeric324 unique values
0 missing
Chi0_AEA.ri.numeric324 unique values
0 missing
Chi0_EAnumeric324 unique values
0 missing
SM08_AEA.bo.numeric362 unique values
0 missing
S1Knumeric393 unique values
0 missing
IDMTnumeric424 unique values
0 missing
ATS8mnumeric427 unique values
0 missing
LPRSnumeric426 unique values
0 missing
SpMax6_Bh.s.numeric285 unique values
0 missing
MWnumeric442 unique values
0 missing
Psi_e_0numeric545 unique values
0 missing
BACnumeric71 unique values
0 missing
IVDMnumeric175 unique values
0 missing
SpMax3_Bh.v.numeric231 unique values
0 missing
IDDMnumeric124 unique values
0 missing
Show all 66 features

62 properties

NumberOfInstances
636
Number of instances (rows) of the dataset.
NumberOfFeatures
66
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
65
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
0.1
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.02
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
0.33
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.86
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
114.33
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
0.08
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.53
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.35
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
17.76
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.08
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
23174.43
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
0.47
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
98.48
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
20.12
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-0.79
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.52
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.34
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.03
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.45
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
6995.04
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.49
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.85
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
3.72
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
0.93
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
392.14
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.2
First quartile of skewness among 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.
Quartile1StdDevOfNumericAtts
0.16
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-CHEMBL2337
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2337
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2337
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2337
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2337
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2337
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2337
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2337
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2337
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2337
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2337
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2337
0 runs - estimation_procedure: 50 times Clustering
Define a new task