Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743122

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743122

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: CHEMBL1743122 (TID: 104063), and it has 63 rows and 65 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.

67 features

pXC50 (target)numeric59 unique values
0 missing
molecule_id (row identifier)nominal63 unique values
0 missing
Eig08_AEA.ed.numeric59 unique values
0 missing
Eig12_AEA.ed.numeric49 unique values
0 missing
Psi_i_1numeric63 unique values
0 missing
P_VSA_s_3numeric58 unique values
0 missing
X4vnumeric63 unique values
0 missing
ATS1pnumeric61 unique values
0 missing
ATS2pnumeric60 unique values
0 missing
ATS3pnumeric62 unique values
0 missing
ATS3vnumeric62 unique values
0 missing
Eig05_AEA.ed.numeric61 unique values
0 missing
Eig06_AEA.ed.numeric60 unique values
0 missing
X2vnumeric63 unique values
0 missing
ALOGPnumeric63 unique values
0 missing
ALOGP2numeric63 unique values
0 missing
ATS2vnumeric59 unique values
0 missing
ATSC2inumeric63 unique values
0 missing
Eig10_AEA.ed.numeric56 unique values
0 missing
Eig11_AEA.ed.numeric51 unique values
0 missing
SM02_EA.ri.numeric62 unique values
0 missing
SpAD_AEA.bo.numeric63 unique values
0 missing
SpAD_AEA.ed.numeric62 unique values
0 missing
SpAD_AEA.ri.numeric63 unique values
0 missing
SpAD_EAnumeric62 unique values
0 missing
X1vnumeric63 unique values
0 missing
X5vnumeric61 unique values
0 missing
SpMax7_Bh.p.numeric55 unique values
0 missing
SpMax7_Bh.v.numeric52 unique values
0 missing
SpMin6_Bh.s.numeric52 unique values
0 missing
SpMin7_Bh.i.numeric44 unique values
0 missing
TPCnumeric59 unique values
0 missing
ATSC3mnumeric63 unique values
0 missing
ATSC4mnumeric63 unique values
0 missing
Chi1_EA.bo.numeric63 unique values
0 missing
Eta_Cnumeric63 unique values
0 missing
Eta_Lnumeric63 unique values
0 missing
SpMax7_Bh.m.numeric57 unique values
0 missing
Wapnumeric62 unique values
0 missing
X1Kupnumeric63 unique values
0 missing
X1MulPernumeric63 unique values
0 missing
X1Pernumeric62 unique values
0 missing
X3vnumeric63 unique values
0 missing
X4numeric62 unique values
0 missing
X4solnumeric62 unique values
0 missing
ATS4pnumeric60 unique values
0 missing
ATSC4pnumeric63 unique values
0 missing
MPC03numeric48 unique values
0 missing
MPC04numeric49 unique values
0 missing
MWC05numeric61 unique values
0 missing
MWC06numeric62 unique values
0 missing
MWC07numeric61 unique values
0 missing
MWC08numeric61 unique values
0 missing
SM02_AEA.ed.numeric55 unique values
0 missing
Spnumeric62 unique values
0 missing
SpAD_EA.ed.numeric62 unique values
0 missing
SpMax6_Bh.i.numeric61 unique values
0 missing
SpMax6_Bh.p.numeric58 unique values
0 missing
SpMax7_Bh.e.numeric58 unique values
0 missing
SpMaxA_EA.bo.numeric58 unique values
0 missing
SpMin6_Bh.e.numeric59 unique values
0 missing
SpMin6_Bh.i.numeric59 unique values
0 missing
SRW06numeric62 unique values
0 missing
SRW08numeric60 unique values
0 missing
X5numeric61 unique values
0 missing
X5solnumeric60 unique values
0 missing
BLTA96numeric57 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
63
Number of instances (rows) of the dataset.
NumberOfFeatures
67
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
66
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
2.88
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
1.21
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
736.38
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.87
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.58
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.07
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
0.51
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
1.06
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.01
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
5.29
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
2195.26
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
-0.08
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.12
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
1.31
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
26.92
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.32
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
47918.32
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
1.43
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
98.51
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
9.23
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.66
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.49
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
4.98
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.09
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.6
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
144588.21
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.12
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.7
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-CHEMBL1743122
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743122
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743122
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743122
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743122
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743122
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743122
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743122
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743122
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743122
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743122
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743122
0 runs - estimation_procedure: 50 times Clustering
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