Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3337

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3337

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: CHEMBL3337 (TID: 12469), and it has 102 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)numeric84 unique values
0 missing
molecule_id (row identifier)nominal102 unique values
0 missing
IC3numeric79 unique values
0 missing
IC4numeric58 unique values
0 missing
IC5numeric56 unique values
0 missing
TPSA.NO.numeric39 unique values
0 missing
ATSC4enumeric93 unique values
0 missing
IC2numeric84 unique values
0 missing
TPSA.Tot.numeric41 unique values
0 missing
C.016numeric2 unique values
0 missing
NdsCHnumeric3 unique values
0 missing
SdsCHnumeric39 unique values
0 missing
ATSC7enumeric92 unique values
0 missing
P_VSA_i_4numeric38 unique values
0 missing
nABnumeric9 unique values
0 missing
nBMnumeric9 unique values
0 missing
nCarnumeric11 unique values
0 missing
nNnumeric8 unique values
0 missing
PCDnumeric73 unique values
0 missing
piIDnumeric76 unique values
0 missing
piPC03numeric65 unique values
0 missing
piPC04numeric74 unique values
0 missing
piPC05numeric78 unique values
0 missing
SM04_EA.bo.numeric68 unique values
0 missing
Ucnumeric9 unique values
0 missing
Uinumeric11 unique values
0 missing
P_VSA_m_2numeric80 unique values
0 missing
SaaNnumeric60 unique values
0 missing
LLS_01numeric7 unique values
0 missing
MPC09numeric64 unique values
0 missing
Eig03_EA.bo.numeric72 unique values
0 missing
SM13_AEA.ri.numeric72 unique values
0 missing
SM06_EA.bo.numeric76 unique values
0 missing
SpMax2_Bh.i.numeric66 unique values
0 missing
SdssCnumeric62 unique values
0 missing
P_VSA_LogP_5numeric67 unique values
0 missing
piPC02numeric50 unique values
0 missing
SM02_EA.bo.numeric50 unique values
0 missing
Eig03_AEA.bo.numeric72 unique values
0 missing
Eig03_EAnumeric72 unique values
0 missing
SM11_AEA.bo.numeric72 unique values
0 missing
piPC06numeric78 unique values
0 missing
MPC06numeric54 unique values
0 missing
MPC07numeric63 unique values
0 missing
P_VSA_e_3numeric36 unique values
0 missing
Eig08_EA.bo.numeric62 unique values
0 missing
SpMax2_Bh.e.numeric69 unique values
0 missing
N.075numeric6 unique values
0 missing
NaaNnumeric6 unique values
0 missing
ZM2Kupnumeric93 unique values
0 missing
MPC08numeric61 unique values
0 missing
nHetnumeric10 unique values
0 missing
SpMax1_Bh.i.numeric66 unique values
0 missing
Eig03_AEA.ed.numeric65 unique values
0 missing
Eig03_EA.ed.numeric70 unique values
0 missing
SM12_AEA.dm.numeric70 unique values
0 missing
ATSC1enumeric62 unique values
0 missing
SM08_EA.bo.numeric78 unique values
0 missing
SM05_EA.bo.numeric67 unique values
0 missing
SM06_AEA.bo.numeric69 unique values
0 missing
SM07_AEA.bo.numeric73 unique values
0 missing
Eig08_AEA.bo.numeric58 unique values
0 missing
Eta_FLnumeric93 unique values
0 missing
Show all 63 features

62 properties

NumberOfInstances
102
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.
PercentageOfNumericFeatures
98.41
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
8.59
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
1.59
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
-0.35
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.46
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
2.03
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.05
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
-1.01
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.27
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
112.09
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
3.38
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.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
-0.46
Mean kurtosis among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.1
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
19.36
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.28
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.08
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
-0.73
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.62
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
4.93
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.
MeanSkewnessOfNumericAtts
0.35
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
5.91
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
0.31
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.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.4
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.91
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
4.91
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.08
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
-0.34
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
406.76
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3337
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3337
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3337
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3337
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3337
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3337
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3337
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3337
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3337
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3337
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3337
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3337
0 runs - estimation_procedure: 50 times Clustering
Define a new task