Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3446

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3446

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: CHEMBL3446 (TID: 17005), and it has 128 rows and 61 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.

63 features

pXC50 (target)numeric78 unique values
0 missing
molecule_id (row identifier)nominal128 unique values
0 missing
NNRSnumeric10 unique values
0 missing
RCInumeric24 unique values
0 missing
RFDnumeric24 unique values
0 missing
piPC06numeric102 unique values
0 missing
piPC07numeric108 unique values
0 missing
piPC08numeric108 unique values
0 missing
piPC09numeric112 unique values
0 missing
piPC10numeric112 unique values
0 missing
piPC05numeric100 unique values
0 missing
PCRnumeric90 unique values
0 missing
piPC04numeric100 unique values
0 missing
NaaaCnumeric4 unique values
0 missing
nPyrazinesnumeric2 unique values
0 missing
SpMax1_Bh.e.numeric67 unique values
0 missing
SpMax1_Bh.i.numeric67 unique values
0 missing
SpMax1_Bh.v.numeric64 unique values
0 missing
nPyrrolesnumeric2 unique values
0 missing
SaaaCnumeric74 unique values
0 missing
Eig01_EA.bo.numeric38 unique values
0 missing
SM08_EA.bo.numeric101 unique values
0 missing
SM09_EA.bo.numeric93 unique values
0 missing
SM10_EA.bo.numeric94 unique values
0 missing
SM11_AEA.ri.numeric38 unique values
0 missing
SM11_EA.bo.numeric92 unique values
0 missing
SM12_EA.bo.numeric89 unique values
0 missing
SM13_EA.bo.numeric92 unique values
0 missing
SM14_EA.bo.numeric87 unique values
0 missing
SM15_EA.bo.numeric82 unique values
0 missing
SpDiam_EA.bo.numeric38 unique values
0 missing
SpMax_EA.bo.numeric38 unique values
0 missing
MATS4vnumeric98 unique values
0 missing
SpMAD_EA.bo.numeric91 unique values
0 missing
SpMin1_Bh.p.numeric52 unique values
0 missing
PCDnumeric111 unique values
0 missing
C.033numeric3 unique values
0 missing
H.048numeric5 unique values
0 missing
MATS4pnumeric106 unique values
0 missing
nABnumeric12 unique values
0 missing
SaaNnumeric73 unique values
0 missing
SM07_EA.bo.numeric92 unique values
0 missing
MPC07numeric77 unique values
0 missing
MPC08numeric84 unique values
0 missing
Eig01_AEA.bo.numeric42 unique values
0 missing
SpDiam_AEA.bo.numeric51 unique values
0 missing
SpMax_AEA.bo.numeric42 unique values
0 missing
GATS6vnumeric110 unique values
0 missing
SM06_EA.bo.numeric107 unique values
0 missing
N.073numeric3 unique values
0 missing
MATS6vnumeric111 unique values
0 missing
piPC03numeric98 unique values
0 missing
MPC09numeric85 unique values
0 missing
MPC10numeric87 unique values
0 missing
Eta_betaPnumeric29 unique values
0 missing
PW5numeric32 unique values
0 missing
X4Anumeric25 unique values
0 missing
SM05_EA.bo.numeric92 unique values
0 missing
ARRnumeric59 unique values
0 missing
C.029numeric3 unique values
0 missing
P_VSA_LogP_6numeric33 unique values
0 missing
X2Anumeric34 unique values
0 missing
MATS5snumeric102 unique values
0 missing
Show all 63 features

62 properties

NumberOfInstances
128
Number of instances (rows) of the dataset.
NumberOfFeatures
63
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
62
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
0.82
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
-0.75
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
5.8
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.43
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.14
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.04
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
-0.91
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.49
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.14
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.55
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
0.91
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
-2.03
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.43
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
2.97
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
22.59
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.
Quartile3KurtosisOfNumericAtts
-0.32
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
98.41
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
7.23
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-0.75
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.59
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
0.92
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.04
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
14.37
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.37
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.92
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-CHEMBL3446
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3446
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3446
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3446
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3446
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3446
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3446
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3446
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3446
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3446
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3446
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3446
0 runs - estimation_procedure: 50 times Clustering
Define a new task