Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5608

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5608

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL5608 (TID: 101034), and it has 746 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)numeric81 unique values
0 missing
molecule_id (row identifier)nominal746 unique values
0 missing
CATS2D_08_DPnumeric5 unique values
0 missing
CATS2D_05_DLnumeric16 unique values
0 missing
Eig10_AEA.dm.numeric493 unique values
0 missing
P_VSA_MR_6numeric644 unique values
0 missing
CATS2D_04_DLnumeric14 unique values
0 missing
Eig06_AEA.dm.numeric558 unique values
0 missing
SsNH2numeric215 unique values
0 missing
BIDnumeric136 unique values
0 missing
Dznumeric250 unique values
0 missing
HDcpxnumeric249 unique values
0 missing
IDMnumeric577 unique values
0 missing
SMTIVnumeric720 unique values
0 missing
X0solnumeric451 unique values
0 missing
GMTIVnumeric725 unique values
0 missing
SpMax7_Bh.m.numeric466 unique values
0 missing
Eig06_EA.ed.numeric620 unique values
0 missing
SM15_AEA.dm.numeric620 unique values
0 missing
Eig11_AEA.dm.numeric487 unique values
0 missing
Eig03_AEA.ed.numeric490 unique values
0 missing
SpMax3_Bh.m.numeric395 unique values
0 missing
Chi1_EA.ri.numeric709 unique values
0 missing
S0Knumeric240 unique values
0 missing
X0numeric348 unique values
0 missing
X1solnumeric604 unique values
0 missing
XMODnumeric710 unique values
0 missing
SpMax5_Bh.m.numeric481 unique values
0 missing
Eig06_AEA.ed.numeric542 unique values
0 missing
Eig11_EA.ri.numeric515 unique values
0 missing
Eig11_EA.bo.numeric501 unique values
0 missing
SpMax4_Bh.m.numeric474 unique values
0 missing
Eig09_EA.ri.numeric505 unique values
0 missing
SpAD_AEA.dm.numeric710 unique values
0 missing
Eta_betaSnumeric94 unique values
0 missing
Eig07_AEA.dm.numeric528 unique values
0 missing
ZM2Madnumeric722 unique values
0 missing
Eig09_AEA.dm.numeric511 unique values
0 missing
Eig11_EAnumeric457 unique values
0 missing
SM05_AEA.dm.numeric457 unique values
0 missing
SpMax7_Bh.s.numeric526 unique values
0 missing
X0vnumeric680 unique values
0 missing
CSInumeric508 unique values
0 missing
X2solnumeric649 unique values
0 missing
Chi0_EA.bo.numeric648 unique values
0 missing
ON1numeric251 unique values
0 missing
MDDDnumeric667 unique values
0 missing
ECCnumeric393 unique values
0 missing
Eig05_EA.ed.numeric618 unique values
0 missing
SM14_AEA.dm.numeric618 unique values
0 missing
SpMax5_Bh.p.numeric465 unique values
0 missing
CATS2D_05_PLnumeric7 unique values
0 missing
Eig06_EAnumeric485 unique values
0 missing
Eig06_EA.bo.numeric514 unique values
0 missing
SM14_AEA.bo.numeric485 unique values
0 missing
Eig03_EA.ed.numeric598 unique values
0 missing
SM12_AEA.dm.numeric598 unique values
0 missing
ZM1MulPernumeric724 unique values
0 missing
SpAD_AEA.ed.numeric678 unique values
0 missing
Eig03_AEA.ri.numeric453 unique values
0 missing
ATSC8mnumeric720 unique values
0 missing
IDETnumeric679 unique values
0 missing
IDMTnumeric681 unique values
0 missing
LPRSnumeric682 unique values
0 missing
SMTInumeric667 unique values
0 missing
UNIPnumeric199 unique values
0 missing
Xunumeric673 unique values
0 missing
Eig05_EAnumeric502 unique values
0 missing
SM13_AEA.bo.numeric502 unique values
0 missing
Chi0_EA.ri.numeric710 unique values
0 missing
SpMax6_Bh.m.numeric485 unique values
0 missing
Show all 71 features

62 properties

NumberOfInstances
746
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.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
2.09
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
4.89
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
1181.23
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.83
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.49
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.23
Average class difference between consecutive instances.
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.
ClassEntropy
Entropy of the target attribute values.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
1.09
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.1
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.19
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
5.93
Second quartile (Median) of means 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.
MeanStdDevOfNumericAtts
815.33
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
0.2
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-0.52
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
1.38
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
99.79
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.12
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
31096.36
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
2.76
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
31.88
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.91
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
6.44
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.07
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.83
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
21059.75
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.14
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
12.11
Third quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5608
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5608
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5608
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5608
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5608
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5608
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5608
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5608
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5608
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5608
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5608
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5608
0 runs - estimation_procedure: 50 times Clustering
Define a new task