Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2265

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2265

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: CHEMBL2265 (TID: 11627), and it has 458 rows and 67 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.

69 features

pXC50 (target)numeric241 unique values
0 missing
molecule_id (row identifier)nominal458 unique values
0 missing
nSO2Nnumeric3 unique values
0 missing
Eig02_EA.bo.numeric253 unique values
0 missing
N.070numeric3 unique values
0 missing
NddssSnumeric3 unique values
0 missing
P_VSA_s_1numeric6 unique values
0 missing
S.110numeric3 unique values
0 missing
SddssSnumeric67 unique values
0 missing
SM12_AEA.ri.numeric253 unique values
0 missing
Eig02_AEA.dm.numeric253 unique values
0 missing
SpMax5_Bh.p.numeric307 unique values
0 missing
Eig02_AEA.ed.numeric223 unique values
0 missing
Eig02_EA.ed.numeric254 unique values
0 missing
SM11_AEA.dm.numeric254 unique values
0 missing
SpMax2_Bh.e.numeric250 unique values
0 missing
SpMin2_Bh.e.numeric228 unique values
0 missing
SpMin2_Bh.i.numeric218 unique values
0 missing
SM03_EA.bo.numeric81 unique values
0 missing
SpMax3_Bh.p.numeric290 unique values
0 missing
SpMax3_Bh.v.numeric310 unique values
0 missing
nBnznumeric6 unique values
0 missing
SpMin3_Bh.e.numeric276 unique values
0 missing
SpMin3_Bh.i.numeric277 unique values
0 missing
Eta_betaPnumeric48 unique values
0 missing
SM05_AEA.bo.numeric258 unique values
0 missing
O.058numeric6 unique values
0 missing
ZM2MulPernumeric400 unique values
0 missing
SpMin2_Bh.v.numeric217 unique values
0 missing
SpMax3_Bh.e.numeric320 unique values
0 missing
Uinumeric29 unique values
0 missing
SM03_AEA.bo.numeric232 unique values
0 missing
XMODnumeric374 unique values
0 missing
GGI1numeric24 unique values
0 missing
nCarnumeric19 unique values
0 missing
X3solnumeric316 unique values
0 missing
ZM2Vnumeric234 unique values
0 missing
ATS2mnumeric315 unique values
0 missing
nSnumeric4 unique values
0 missing
CATS2D_09_AAnumeric6 unique values
0 missing
SpMax5_Bh.v.numeric314 unique values
0 missing
X5solnumeric316 unique values
0 missing
SpMax4_Bh.p.numeric326 unique values
0 missing
D.Dtr06numeric253 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
X4vnumeric422 unique values
0 missing
SpMax5_Bh.e.numeric307 unique values
0 missing
Eta_betanumeric144 unique values
0 missing
Eig06_EA.bo.numeric255 unique values
0 missing
Eig08_EA.bo.numeric256 unique values
0 missing
Eta_Bnumeric157 unique values
0 missing
X2vnumeric422 unique values
0 missing
nBMnumeric30 unique values
0 missing
Ucnumeric30 unique values
0 missing
SM02_AEA.bo.numeric195 unique values
0 missing
ZM1Pernumeric394 unique values
0 missing
NdssCnumeric7 unique values
0 missing
SpAD_EA.bo.numeric335 unique values
0 missing
SpMax3_Bh.i.numeric289 unique values
0 missing
nABnumeric13 unique values
0 missing
X5vnumeric402 unique values
0 missing
nHetnumeric13 unique values
0 missing
Eig08_EA.ed.numeric260 unique values
0 missing
SM03_AEA.ri.numeric260 unique values
0 missing
C.026numeric9 unique values
0 missing
Eig03_EA.bo.numeric271 unique values
0 missing
SM13_AEA.ri.numeric271 unique values
0 missing
Eig06_AEA.ri.numeric343 unique values
0 missing
piPC01numeric74 unique values
0 missing
Show all 69 features

62 properties

NumberOfInstances
458
Number of instances (rows) of the dataset.
NumberOfFeatures
69
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
68
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
5.03
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-1.05
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
2
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
511.59
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.
Quartile3MeansOfNumericAtts
5.84
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.
PercentageOfNumericFeatures
98.55
Percentage of numeric 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
-2.21
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.45
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
0.83
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
2.55
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.16
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3StdDevOfNumericAtts
2.44
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
198.61
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.12
First quartile of kurtosis 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.
Quartile1MeansOfNumericAtts
1.67
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
1.18
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
25.15
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.83
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.27
Average class difference between consecutive instances.
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.
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
0.15
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.81
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
3.42
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
10.52
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
-0.12
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.76
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.64
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2265
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2265
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2265
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2265
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2265
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2265
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2265
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2265
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2265
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2265
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2265
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2265
0 runs - estimation_procedure: 50 times Clustering
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