Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3797

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3797

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: CHEMBL3797 (TID: 20137), and it has 101 rows and 64 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.

66 features

pXC50 (target)numeric26 unique values
0 missing
molecule_id (row identifier)nominal101 unique values
0 missing
CATS2D_07_PLnumeric6 unique values
0 missing
nPyrazinesnumeric2 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
C.028numeric4 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_07_DLnumeric8 unique values
0 missing
SssOnumeric55 unique values
0 missing
CATS2D_04_DPnumeric2 unique values
0 missing
SAdonnumeric15 unique values
0 missing
CATS2D_08_PLnumeric4 unique values
0 missing
nArCONHRnumeric3 unique values
0 missing
P_VSA_e_3numeric24 unique values
0 missing
P_VSA_i_4numeric24 unique values
0 missing
NaasCnumeric8 unique values
0 missing
C.016numeric4 unique values
0 missing
MATS1pnumeric66 unique values
0 missing
nR.Csnumeric5 unique values
0 missing
SdsCHnumeric45 unique values
0 missing
CATS2D_04_DAnumeric4 unique values
0 missing
CATS2D_02_ALnumeric12 unique values
0 missing
CATS2D_02_APnumeric3 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
Hynumeric61 unique values
0 missing
C.006numeric7 unique values
0 missing
CATS2D_06_DLnumeric9 unique values
0 missing
NdsCHnumeric5 unique values
0 missing
nRORnumeric3 unique values
0 missing
O.059numeric3 unique values
0 missing
C.020numeric2 unique values
0 missing
P_VSA_LogP_3numeric31 unique values
0 missing
CATS2D_05_PLnumeric3 unique values
0 missing
CATS2D_09_LLnumeric10 unique values
0 missing
N.068numeric2 unique values
0 missing
nRNR2numeric2 unique values
0 missing
MATS3enumeric82 unique values
0 missing
MATS3snumeric83 unique values
0 missing
CATS2D_03_AAnumeric5 unique values
0 missing
H.050numeric6 unique values
0 missing
nHDonnumeric6 unique values
0 missing
C.029numeric3 unique values
0 missing
nNnumeric8 unique values
0 missing
SaaNnumeric52 unique values
0 missing
P_VSA_MR_6numeric63 unique values
0 missing
CATS2D_04_APnumeric3 unique values
0 missing
SdssCnumeric90 unique values
0 missing
MATS1inumeric67 unique values
0 missing
MATS1vnumeric60 unique values
0 missing
NssOnumeric5 unique values
0 missing
Eta_betaPnumeric24 unique values
0 missing
Eta_F_Anumeric89 unique values
0 missing
nABnumeric12 unique values
0 missing
SsssNnumeric50 unique values
0 missing
N.075numeric4 unique values
0 missing
NaaNnumeric4 unique values
0 missing
CATS2D_00_DDnumeric3 unique values
0 missing
CATS2D_00_DPnumeric3 unique values
0 missing
CATS2D_00_PPnumeric3 unique values
0 missing
NsNH2numeric3 unique values
0 missing
P_VSA_m_2numeric77 unique values
0 missing
Eta_L_Anumeric56 unique values
0 missing
SAaccnumeric40 unique values
0 missing
CATS2D_04_AAnumeric6 unique values
0 missing
Eta_betaP_Anumeric56 unique values
0 missing
C.027numeric4 unique values
0 missing
Show all 66 features

62 properties

NumberOfInstances
101
Number of instances (rows) of the dataset.
NumberOfFeatures
66
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
65
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.99
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.03
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
46.77
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.1
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
-0.66
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
165.68
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
PercentageOfNumericFeatures
98.48
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
2.88
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
1.52
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
-5.64
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.29
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
2.69
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.03
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
-1.7
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.06
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
49.62
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.48
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
0.26
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1SkewnessOfNumericAtts
-0.01
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
10.77
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.52
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.46
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
-1.25
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.65
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
0.98
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
0.09
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
5.27
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
0.18
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-CHEMBL3797
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3797
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3797
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3797
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3797
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3797
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3797
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3797
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3797
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3797
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3797
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3797
0 runs - estimation_procedure: 50 times Clustering
Define a new task