Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4779

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4779

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: CHEMBL4779 (TID: 10436), and it has 143 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)numeric106 unique values
0 missing
molecule_id (row identifier)nominal143 unique values
0 missing
nN.Nnumeric2 unique values
0 missing
nCONNnumeric2 unique values
0 missing
CATS2D_01_DDnumeric2 unique values
0 missing
nCconjnumeric6 unique values
0 missing
SssNHnumeric122 unique values
0 missing
N.072numeric9 unique values
0 missing
P_VSA_s_5numeric24 unique values
0 missing
NssNHnumeric8 unique values
0 missing
N.numeric55 unique values
0 missing
CATS2D_02_DDnumeric3 unique values
0 missing
CATS2D_06_DLnumeric17 unique values
0 missing
CATS2D_03_DDnumeric8 unique values
0 missing
Uindexnumeric121 unique values
0 missing
CATS2D_02_DAnumeric12 unique values
0 missing
MDDDnumeric120 unique values
0 missing
SM07_EA.ri.numeric128 unique values
0 missing
nNnumeric14 unique values
0 missing
CATS2D_03_DAnumeric10 unique values
0 missing
SM05_EA.ri.numeric121 unique values
0 missing
P_VSA_e_3numeric39 unique values
0 missing
P_VSA_i_4numeric42 unique values
0 missing
GGI5numeric92 unique values
0 missing
SM09_EA.ri.numeric132 unique values
0 missing
SM08_EA.ri.numeric135 unique values
0 missing
Eig04_EA.dm.numeric50 unique values
0 missing
CATS2D_09_DDnumeric7 unique values
0 missing
SIC0numeric82 unique values
0 missing
CATS2D_04_DLnumeric17 unique values
0 missing
DBInumeric71 unique values
0 missing
DECCnumeric115 unique values
0 missing
ICRnumeric110 unique values
0 missing
LLS_02numeric5 unique values
0 missing
S3Knumeric123 unique values
0 missing
ATS4pnumeric133 unique values
0 missing
SM06_EA.ri.numeric132 unique values
0 missing
ATSC5pnumeric137 unique values
0 missing
ATSC5inumeric132 unique values
0 missing
SpMAD_EA.ri.numeric90 unique values
0 missing
SM10_EA.ri.numeric130 unique values
0 missing
BIC0numeric81 unique values
0 missing
ATS1snumeric123 unique values
0 missing
Eig12_AEA.ri.numeric104 unique values
0 missing
Eig12_EAnumeric88 unique values
0 missing
Eig12_EA.ri.numeric103 unique values
0 missing
PHInumeric119 unique values
0 missing
SM06_AEA.dm.numeric88 unique values
0 missing
SpMaxA_AEA.bo.numeric96 unique values
0 missing
SpMaxA_EA.bo.numeric89 unique values
0 missing
ATSC6pnumeric138 unique values
0 missing
AECCnumeric116 unique values
0 missing
IDEnumeric120 unique values
0 missing
MSDnumeric121 unique values
0 missing
ATS5pnumeric135 unique values
0 missing
ATSC5vnumeric138 unique values
0 missing
Eig01_AEA.ed.numeric77 unique values
0 missing
Eig01_EA.ed.numeric88 unique values
0 missing
SM10_AEA.dm.numeric88 unique values
0 missing
SM14_EA.ed.numeric117 unique values
0 missing
SM15_EA.ed.numeric114 unique values
0 missing
SpDiam_AEA.ri.numeric106 unique values
0 missing
SpMax_AEA.ed.numeric77 unique values
0 missing
SpMax_EA.ed.numeric88 unique values
0 missing
ATSC4inumeric124 unique values
0 missing
ATSC6vnumeric138 unique values
0 missing
TIEnumeric138 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
143
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.
MaxSkewnessOfNumericAtts
3.48
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.04
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.91
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
142.54
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
1.47
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.29
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
1.13
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
3.2
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
11.86
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.5
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.51
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
2.3
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.47
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
1.19
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
5.02
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.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
7.1
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
1.31
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.03
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
1.1
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
16.91
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.14
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
138.77
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
4.84
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
10.28
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.05
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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4779
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4779
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4779
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4779
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4779
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4779
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4779
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4779
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4779
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4779
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4779
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4779
0 runs - estimation_procedure: 50 times Clustering
Define a new task