Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3835

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3835

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: CHEMBL3835 (TID: 30017), and it has 1058 rows and 70 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.

72 features

pXC50 (target)numeric133 unique values
0 missing
molecule_id (row identifier)nominal1058 unique values
0 missing
CATS2D_08_DPnumeric7 unique values
0 missing
Eig07_AEA.bo.numeric606 unique values
0 missing
Eig09_EA.ed.numeric755 unique values
0 missing
SM04_AEA.ri.numeric755 unique values
0 missing
Eig08_EA.ri.numeric649 unique values
0 missing
Chi0_EA.dm.numeric879 unique values
0 missing
Eig08_AEA.bo.numeric600 unique values
0 missing
Eig09_AEA.bo.numeric629 unique values
0 missing
Eig09_EAnumeric594 unique values
0 missing
SM03_AEA.dm.numeric594 unique values
0 missing
Eig08_AEA.ri.numeric663 unique values
0 missing
ATS1mnumeric600 unique values
0 missing
Eig08_EAnumeric582 unique values
0 missing
SM02_AEA.dm.numeric582 unique values
0 missing
XMODnumeric993 unique values
0 missing
Eig07_AEA.ri.numeric674 unique values
0 missing
Eig07_EA.bo.numeric640 unique values
0 missing
Eta_alphanumeric601 unique values
0 missing
Eig09_EA.ri.numeric656 unique values
0 missing
Eig08_EA.ed.numeric759 unique values
0 missing
SM03_AEA.ri.numeric759 unique values
0 missing
ZM2Madnumeric1006 unique values
0 missing
Eig09_AEA.ri.numeric678 unique values
0 missing
Eig07_EAnumeric598 unique values
0 missing
SM15_AEA.bo.numeric598 unique values
0 missing
Eta_Fnumeric1023 unique values
0 missing
ATS2mnumeric626 unique values
0 missing
Eig08_EA.bo.numeric651 unique values
0 missing
X0solnumeric576 unique values
0 missing
SMTIVnumeric1008 unique values
0 missing
ECCnumeric444 unique values
0 missing
Eig09_AEA.ed.numeric647 unique values
0 missing
CATS2D_08_DDnumeric7 unique values
0 missing
Xunumeric913 unique values
0 missing
Eta_betanumeric164 unique values
0 missing
IDETnumeric928 unique values
0 missing
LPRSnumeric932 unique values
0 missing
IDMTnumeric930 unique values
0 missing
ZM1Madnumeric991 unique values
0 missing
CSInumeric627 unique values
0 missing
X2solnumeric872 unique values
0 missing
SMTInumeric912 unique values
0 missing
Eig08_AEA.ed.numeric666 unique values
0 missing
MWnumeric910 unique values
0 missing
Eig08_AEA.dm.numeric664 unique values
0 missing
MSDnumeric859 unique values
0 missing
GMTInumeric910 unique values
0 missing
UNIPnumeric210 unique values
0 missing
SpMax7_Bh.i.numeric533 unique values
0 missing
SM03_AEA.bo.numeric547 unique values
0 missing
X1solnumeric791 unique values
0 missing
AMRnumeric998 unique values
0 missing
X4solnumeric876 unique values
0 missing
X3solnumeric882 unique values
0 missing
Eig09_EA.bo.numeric660 unique values
0 missing
ON1numeric266 unique values
0 missing
ATS1snumeric614 unique values
0 missing
GMTIVnumeric1019 unique values
0 missing
X1numeric716 unique values
0 missing
Eig13_EA.bo.numeric689 unique values
0 missing
SpMax6_Bh.m.numeric582 unique values
0 missing
Polnumeric69 unique values
0 missing
SM02_AEA.bo.numeric395 unique values
0 missing
IDEnumeric676 unique values
0 missing
Chi0_EA.ed.numeric878 unique values
0 missing
Chi0_EA.ri.numeric979 unique values
0 missing
P_VSA_e_2numeric972 unique values
0 missing
IDDMnumeric341 unique values
0 missing
CIDnumeric498 unique values
0 missing
Eig14_AEA.bo.numeric661 unique values
0 missing
Show all 72 features

62 properties

NumberOfInstances
1058
Number of instances (rows) of the dataset.
NumberOfFeatures
72
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
71
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
1.42
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.87
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
60.35
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.19
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
5.31
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
31434.9
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
PercentageOfNumericFeatures
98.61
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
37.16
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.
PercentageOfSymbolicFeatures
1.39
Percentage of nominal 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
-2.07
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.55
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
6.11
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.24
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
0.44
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
9.64
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
22572.34
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
2.31
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.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
4.61
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1SkewnessOfNumericAtts
-1.41
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
1327.44
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.49
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.52
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among 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.
Quartile2KurtosisOfNumericAtts
2.09
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.07
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
4.94
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.
MeanSkewnessOfNumericAtts
0.03
Mean skewness among 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.
MeanStdDevOfNumericAtts
970.36
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
0.07
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3835
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3835
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3835
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3835
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3835
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3835
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3835
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3835
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3835
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3835
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3835
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3835
0 runs - estimation_procedure: 50 times Clustering
Define a new task