Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4421

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4421

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: CHEMBL4421 (TID: 100430), and it has 126 rows and 62 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.

64 features

pXC50 (target)numeric101 unique values
0 missing
molecule_id (row identifier)nominal126 unique values
0 missing
MATS6enumeric116 unique values
0 missing
MATS6snumeric117 unique values
0 missing
CATS2D_06_DAnumeric4 unique values
0 missing
CATS2D_03_DLnumeric6 unique values
0 missing
SssNHnumeric48 unique values
0 missing
ATSC2mnumeric120 unique values
0 missing
CATS2D_02_DLnumeric5 unique values
0 missing
P_VSA_LogP_5numeric45 unique values
0 missing
GATS6enumeric118 unique values
0 missing
TPSA.Tot.numeric28 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_03_NLnumeric2 unique values
0 missing
GATS6snumeric120 unique values
0 missing
MATS2enumeric95 unique values
0 missing
D.Dtr05numeric57 unique values
0 missing
CATS2D_05_DNnumeric2 unique values
0 missing
CATS2D_06_DDnumeric2 unique values
0 missing
H.numeric53 unique values
0 missing
nArXnumeric3 unique values
0 missing
GATS6mnumeric113 unique values
0 missing
ATSC1mnumeric97 unique values
0 missing
GATS1mnumeric88 unique values
0 missing
GATS3snumeric114 unique values
0 missing
NdOnumeric5 unique values
0 missing
SdOnumeric118 unique values
0 missing
MATS2snumeric94 unique values
0 missing
N.070numeric2 unique values
0 missing
DLS_04numeric4 unique values
0 missing
P_VSA_i_2numeric112 unique values
0 missing
Eig02_EA.bo.numeric74 unique values
0 missing
SM12_AEA.ri.numeric74 unique values
0 missing
SAdonnumeric7 unique values
0 missing
C.numeric46 unique values
0 missing
nArNHRnumeric2 unique values
0 missing
ATS3mnumeric111 unique values
0 missing
SpMax3_Bh.s.numeric48 unique values
0 missing
SsFnumeric17 unique values
0 missing
P_VSA_MR_6numeric56 unique values
0 missing
ATSC1vnumeric96 unique values
0 missing
nHnumeric17 unique values
0 missing
GATS1inumeric94 unique values
0 missing
ATSC1snumeric121 unique values
0 missing
Eta_epsi_Anumeric66 unique values
0 missing
Psi_e_Anumeric98 unique values
0 missing
Psi_i_Anumeric98 unique values
0 missing
CATS2D_05_DLnumeric5 unique values
0 missing
AMWnumeric87 unique values
0 missing
F.084numeric3 unique values
0 missing
SM04_EA.ed.numeric103 unique values
0 missing
SM07_AEA.ed.numeric101 unique values
0 missing
SpDiam_AEA.dm.numeric51 unique values
0 missing
X2Avnumeric67 unique values
0 missing
SpMin2_Bh.s.numeric98 unique values
0 missing
SM13_EA.ri.numeric116 unique values
0 missing
SM14_EA.ri.numeric119 unique values
0 missing
SM15_EA.ri.numeric116 unique values
0 missing
BLInumeric96 unique values
0 missing
Eta_FLnumeric96 unique values
0 missing
piPC05numeric94 unique values
0 missing
ATS8pnumeric114 unique values
0 missing
AACnumeric76 unique values
0 missing
AECCnumeric77 unique values
0 missing
Show all 64 features

62 properties

NumberOfInstances
126
Number of instances (rows) of the dataset.
NumberOfFeatures
64
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
63
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
0.51
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.08
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
0.6
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.73
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
3.36
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
0.58
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.99
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.55
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
9.01
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.06
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
77.78
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
1.16
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
98.44
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
10.11
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-0.96
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.56
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.24
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.94
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
44.21
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.65
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.4
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
0.73
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
0.68
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
9.42
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.13
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.16
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.29
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-CHEMBL4421
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4421
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4421
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4421
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4421
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4421
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4421
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4421
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4421
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4421
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4421
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4421
0 runs - estimation_procedure: 50 times Clustering
Define a new task