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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3819

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3819

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by unknown
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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: CHEMBL3819 (TID: 10808), and it has 153 rows and 63 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.

65 features

pXC50 (target)numeric113 unique values
0 missing
CATS2D_09_AAnumeric3 unique values
0 missing
SpMin3_Bh.m.numeric67 unique values
0 missing
ATS1enumeric105 unique values
0 missing
ATSC7snumeric130 unique values
0 missing
SpMin1_Bh.m.numeric45 unique values
0 missing
CATS2D_09_ANnumeric3 unique values
0 missing
SpMax3_Bh.i.numeric82 unique values
0 missing
CATS2D_07_DLnumeric10 unique values
0 missing
TRSnumeric12 unique values
0 missing
SpMax3_Bh.v.numeric89 unique values
0 missing
Rperimnumeric15 unique values
0 missing
MPC04numeric58 unique values
0 missing
CATS2D_01_DNnumeric5 unique values
0 missing
ATSC8inumeric122 unique values
0 missing
SpMin3_Bh.v.numeric80 unique values
0 missing
CATS2D_06_LLnumeric24 unique values
0 missing
P_VSA_i_3numeric92 unique values
0 missing
SpMax8_Bh.p.numeric75 unique values
0 missing
SpMax8_Bh.v.numeric88 unique values
0 missing
CATS2D_07_AAnumeric4 unique values
0 missing
ATS7snumeric123 unique values
0 missing
SAdonnumeric21 unique values
0 missing
ATSC6pnumeric127 unique values
0 missing
MPC06numeric61 unique values
0 missing
SpMax7_Bh.p.numeric81 unique values
0 missing
ATS5inumeric122 unique values
0 missing
SpMin5_Bh.e.numeric78 unique values
0 missing
P_VSA_p_4numeric8 unique values
0 missing
H.050numeric7 unique values
0 missing
nHDonnumeric7 unique values
0 missing
SM04_EA.dm.numeric44 unique values
0 missing
SM06_EA.dm.numeric45 unique values
0 missing
SM15_EA.dm.numeric22 unique values
0 missing
ATSC6inumeric118 unique values
0 missing
VvdwMGnumeric109 unique values
0 missing
Vxnumeric109 unique values
0 missing
MATS1pnumeric83 unique values
0 missing
P_VSA_LogP_3numeric46 unique values
0 missing
MDDDnumeric89 unique values
0 missing
CATS2D_08_DLnumeric10 unique values
0 missing
ATS5pnumeric119 unique values
0 missing
ATS1pnumeric106 unique values
0 missing
SM03_EA.dm.numeric17 unique values
0 missing
SM05_EA.dm.numeric20 unique values
0 missing
SM07_EA.dm.numeric21 unique values
0 missing
SM09_EA.dm.numeric22 unique values
0 missing
SM11_EA.dm.numeric21 unique values
0 missing
SM13_EA.dm.numeric22 unique values
0 missing
molecule_id (row identifier)nominal153 unique values
0 missing
DLS_consnumeric33 unique values
0 missing
Chi1_EA.ed.numeric88 unique values
0 missing
Eig04_AEA.bo.numeric79 unique values
0 missing
ATS8pnumeric116 unique values
0 missing
Spnumeric109 unique values
0 missing
CATS2D_07_DAnumeric5 unique values
0 missing
MPC07numeric64 unique values
0 missing
SdsssPnumeric67 unique values
0 missing
MAXDNnumeric119 unique values
0 missing
SpMax3_Bh.e.numeric84 unique values
0 missing
ATS6pnumeric118 unique values
0 missing
Svnumeric110 unique values
0 missing
ATS7pnumeric123 unique values
0 missing
Chi0_EA.ed.numeric87 unique values
0 missing
ATSC4mnumeric129 unique values
0 missing
Show all 65 features

62 properties

NumberOfInstances
153
Number of instances (rows) of the dataset.
NumberOfFeatures
65
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
64
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
PercentageOfMissingValues
0
Percentage of missing values.
PercentageOfNumericFeatures
98.46
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
1.54
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
-0.85
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
2.17
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.
Quartile1SkewnessOfNumericAtts
-0.69
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.34
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
-0.16
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.11
Second quartile (Median) of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
-0.22
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.98
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
0.4
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
9.65
Third quartile of means among attributes of the numeric type.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Quartile3SkewnessOfNumericAtts
0.21
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
4.16
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.17
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
33.82
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
0.42
Number of attributes divided by the number of instances.
EquivalentNumberOfAtts
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
7.85
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
646.24
Maximum of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MaxSkewnessOfNumericAtts
1.85
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
168.16
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
0.24
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
MeanSkewnessOfNumericAtts
-0.12
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
10.39
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-1.76
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-2.74
Minimum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.24
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum 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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3819
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3819
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3819
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3819
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3819
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3819
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3819
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3819
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3819
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3819
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3819
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3819
0 runs - estimation_procedure: 50 times Clustering
Define a new task