Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795126

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795126

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: CHEMBL1795126 (TID: 104206), and it has 94 rows and 58 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.

60 features

pXC50 (target)numeric78 unique values
0 missing
molecule_id (row identifier)nominal94 unique values
0 missing
GATS7mnumeric81 unique values
0 missing
SpMax7_Bh.m.numeric62 unique values
0 missing
GATS8mnumeric83 unique values
0 missing
ATS3mnumeric78 unique values
0 missing
GATS6mnumeric86 unique values
0 missing
Eig05_AEA.ed.numeric19 unique values
0 missing
ATS8vnumeric82 unique values
0 missing
Eta_sh_pnumeric56 unique values
0 missing
SpMax3_Bh.m.numeric46 unique values
0 missing
MATS3mnumeric67 unique values
0 missing
CATS2D_04_AAnumeric5 unique values
0 missing
CATS2D_09_ALnumeric8 unique values
0 missing
SpMin6_Bh.i.numeric38 unique values
0 missing
SpMax6_Bh.p.numeric43 unique values
0 missing
ATSC8vnumeric90 unique values
0 missing
GATS2mnumeric63 unique values
0 missing
ATS4mnumeric88 unique values
0 missing
SsBrnumeric28 unique values
0 missing
SpMin5_Bh.p.numeric31 unique values
0 missing
Eig06_AEA.ed.numeric35 unique values
0 missing
ATSC5mnumeric92 unique values
0 missing
X0solnumeric42 unique values
0 missing
Eig14_AEA.bo.numeric37 unique values
0 missing
DLS_02numeric3 unique values
0 missing
ZM1Madnumeric72 unique values
0 missing
SpMin6_Bh.e.numeric37 unique values
0 missing
MWnumeric66 unique values
0 missing
ATS8pnumeric79 unique values
0 missing
P_VSA_i_2numeric69 unique values
0 missing
SpMax8_Bh.p.numeric57 unique values
0 missing
Eig15_EA.ed.numeric55 unique values
0 missing
SM10_AEA.ri.numeric55 unique values
0 missing
GGI9numeric34 unique values
0 missing
ATSC4mnumeric93 unique values
0 missing
GGI10numeric28 unique values
0 missing
Eig05_EA.ed.numeric28 unique values
0 missing
SM14_AEA.dm.numeric28 unique values
0 missing
Br.094numeric2 unique values
0 missing
GATS1mnumeric55 unique values
0 missing
nBRnumeric2 unique values
0 missing
NsBrnumeric2 unique values
0 missing
P_VSA_m_5numeric2 unique values
0 missing
P_VSA_MR_8numeric4 unique values
0 missing
P_VSA_s_5numeric5 unique values
0 missing
Eig14_AEA.ri.numeric58 unique values
0 missing
Eig14_EA.ed.numeric46 unique values
0 missing
SM09_AEA.ri.numeric46 unique values
0 missing
ATSC8mnumeric90 unique values
0 missing
SpMax1_Bh.m.numeric31 unique values
0 missing
ATSC8pnumeric85 unique values
0 missing
SpMin5_Bh.v.numeric29 unique values
0 missing
SpMax6_Bh.v.numeric43 unique values
0 missing
GGI3numeric24 unique values
0 missing
GGI8numeric32 unique values
0 missing
IC5numeric52 unique values
0 missing
P_VSA_e_3numeric20 unique values
0 missing
MPC03numeric19 unique values
0 missing
P_VSA_LogP_8numeric7 unique values
0 missing
Show all 60 features

62 properties

NumberOfInstances
94
Number of instances (rows) of the dataset.
NumberOfFeatures
60
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
59
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
20.93
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.34
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
0.77
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
432.53
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.
Quartile3MeansOfNumericAtts
6.68
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.
PercentageOfNumericFeatures
98.33
Percentage of numeric 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
-3.01
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.67
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
0.49
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
2.19
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.03
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3StdDevOfNumericAtts
1.38
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
42.83
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.04
First quartile of kurtosis 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.
Quartile1MeansOfNumericAtts
0.81
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
1
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
20.09
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.23
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.42
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.1
First quartile of standard deviation of attributes of the numeric type.
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.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Dimensionality
0.64
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.05
Second quartile (Median) of kurtosis 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
0.01
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.99
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
4.26
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
0.15
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.28
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.98
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795126
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795126
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795126
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795126
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795126
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795126
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795126
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795126
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795126
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795126
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795126
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795126
0 runs - estimation_procedure: 50 times Clustering
Define a new task