Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2243

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2243

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL2243 (TID: 11291), and it has 898 rows and 68 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.

70 features

pXC50 (target)numeric478 unique values
0 missing
molecule_id (row identifier)nominal898 unique values
0 missing
HVcpxnumeric432 unique values
0 missing
AECCnumeric477 unique values
0 missing
IDEnumeric459 unique values
0 missing
RDCHInumeric482 unique values
0 missing
UNIPnumeric176 unique values
0 missing
TIC3numeric644 unique values
0 missing
ECCnumeric330 unique values
0 missing
TIC4numeric557 unique values
0 missing
TIC5numeric523 unique values
0 missing
Chi1_EA.ed.numeric529 unique values
0 missing
SpMin7_Bh.p.numeric380 unique values
0 missing
O.060numeric5 unique values
0 missing
Svnumeric611 unique values
0 missing
SpMin8_Bh.i.numeric333 unique values
0 missing
SpMax4_Bh.e.numeric388 unique values
0 missing
SpMax7_Bh.v.numeric390 unique values
0 missing
CSInumeric441 unique values
0 missing
MSDnumeric546 unique values
0 missing
X1Pernumeric717 unique values
0 missing
SpMin8_Bh.e.numeric353 unique values
0 missing
SpMax7_Bh.i.numeric381 unique values
0 missing
Chi0_EA.ed.numeric542 unique values
0 missing
X1MulPernumeric709 unique values
0 missing
SpMin8_Bh.v.numeric376 unique values
0 missing
X1Kupnumeric715 unique values
0 missing
SpMin3_Bh.v.numeric264 unique values
0 missing
MAXDPnumeric684 unique values
0 missing
P_VSA_LogP_5numeric364 unique values
0 missing
SpMin3_Bh.e.numeric312 unique values
0 missing
SpMax7_Bh.p.numeric396 unique values
0 missing
SpMax4_Bh.i.numeric368 unique values
0 missing
Yindexnumeric343 unique values
0 missing
ATS1vnumeric450 unique values
0 missing
SpMin2_Bh.e.numeric220 unique values
0 missing
SpMin3_Bh.i.numeric330 unique values
0 missing
SpMax3_Bh.v.numeric340 unique values
0 missing
VARnumeric164 unique values
0 missing
ATSC8vnumeric789 unique values
0 missing
IDMTnumeric570 unique values
0 missing
Xunumeric566 unique values
0 missing
TIC2numeric712 unique values
0 missing
TIC1numeric680 unique values
0 missing
SpMin7_Bh.s.numeric360 unique values
0 missing
ON1Vnumeric614 unique values
0 missing
IC4numeric454 unique values
0 missing
IDETnumeric568 unique values
0 missing
SpMaxA_AEA.dm.numeric171 unique values
0 missing
CENTnumeric496 unique values
0 missing
Spnumeric588 unique values
0 missing
ATS8vnumeric581 unique values
0 missing
SpMin7_Bh.i.numeric365 unique values
0 missing
Vindexnumeric219 unique values
0 missing
SpMin2_Bh.i.numeric244 unique values
0 missing
ATS1enumeric425 unique values
0 missing
ON1numeric179 unique values
0 missing
SpMax2_Bh.v.numeric305 unique values
0 missing
SMTInumeric561 unique values
0 missing
SpMaxA_EA.ed.numeric257 unique values
0 missing
SpMax5_Bh.v.numeric457 unique values
0 missing
nCnumeric28 unique values
0 missing
Xindexnumeric287 unique values
0 missing
ATS1inumeric442 unique values
0 missing
IC3numeric512 unique values
0 missing
ZM2Kupnumeric749 unique values
0 missing
SpMax6_Bh.v.numeric409 unique values
0 missing
Eig10_EA.ed.numeric391 unique values
0 missing
SM05_AEA.ri.numeric391 unique values
0 missing
Eig10_AEA.ri.numeric438 unique values
0 missing
Show all 70 features

62 properties

NumberOfInstances
898
Number of instances (rows) of the dataset.
NumberOfFeatures
70
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
69
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
0.08
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
2.87
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
-0.59
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.97
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
260.71
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
-0.49
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.02
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.64
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
15.98
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.15
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
19467.2
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
5.18
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
98.57
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
28.65
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.13
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.43
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
2.79
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.05
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.3
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
10800.97
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.98
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
5.15
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
1.77
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
3.7
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
510.69
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.8
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.14
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.22
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-CHEMBL2243
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2243
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2243
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2243
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2243
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2243
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2243
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2243
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2243
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2243
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2243
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2243
0 runs - estimation_procedure: 50 times Clustering
Define a new task