Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3201

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3201

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL3201 (TID: 10694), and it has 212 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)numeric185 unique values
0 missing
molecule_id (row identifier)nominal212 unique values
0 missing
ATS5inumeric168 unique values
0 missing
ATS4inumeric158 unique values
0 missing
SpMin3_Bh.s.numeric171 unique values
0 missing
ATSC6pnumeric198 unique values
0 missing
ATSC5inumeric179 unique values
0 missing
ATSC6inumeric181 unique values
0 missing
ATS6inumeric178 unique values
0 missing
ATS6enumeric182 unique values
0 missing
SpMin3_Bh.e.numeric160 unique values
0 missing
SpMin7_Bh.m.numeric166 unique values
0 missing
SpMin3_Bh.m.numeric170 unique values
0 missing
SpMax5_Bh.e.numeric157 unique values
0 missing
SpMax5_Bh.i.numeric143 unique values
0 missing
SpMax3_Bh.i.numeric139 unique values
0 missing
SpMin3_Bh.p.numeric171 unique values
0 missing
SpMin3_Bh.v.numeric173 unique values
0 missing
ATS5enumeric185 unique values
0 missing
SpMin6_Bh.m.numeric168 unique values
0 missing
AMWnumeric159 unique values
0 missing
SpMin8_Bh.m.numeric148 unique values
0 missing
ATSC5vnumeric194 unique values
0 missing
SpMin5_Bh.e.numeric156 unique values
0 missing
SpMin5_Bh.i.numeric132 unique values
0 missing
SpMin6_Bh.p.numeric174 unique values
0 missing
SpMin6_Bh.v.numeric159 unique values
0 missing
H.numeric85 unique values
0 missing
SpMin7_Bh.v.numeric153 unique values
0 missing
SpMin8_Bh.v.numeric146 unique values
0 missing
N.numeric72 unique values
0 missing
nNnumeric8 unique values
0 missing
RBFnumeric71 unique values
0 missing
RBNnumeric9 unique values
0 missing
ATS8inumeric170 unique values
0 missing
SpMax7_Bh.i.numeric146 unique values
0 missing
SpMax8_Bh.e.numeric173 unique values
0 missing
ATS1inumeric148 unique values
0 missing
ATS2inumeric156 unique values
0 missing
ATS7inumeric182 unique values
0 missing
ATSC1inumeric140 unique values
0 missing
ATSC2inumeric154 unique values
0 missing
Sinumeric162 unique values
0 missing
TIC4numeric139 unique values
0 missing
TIC5numeric136 unique values
0 missing
SpMin4_Bh.m.numeric166 unique values
0 missing
P_VSA_m_2numeric165 unique values
0 missing
Eta_B_Anumeric29 unique values
0 missing
TIC2numeric176 unique values
0 missing
ATSC6vnumeric199 unique values
0 missing
P_VSA_p_3numeric165 unique values
0 missing
P_VSA_v_3numeric165 unique values
0 missing
P_VSA_i_4numeric85 unique values
0 missing
ATSC4inumeric180 unique values
0 missing
GATS1vnumeric134 unique values
0 missing
Mpnumeric110 unique values
0 missing
Mvnumeric103 unique values
0 missing
ATSC4vnumeric201 unique values
0 missing
ATSC3inumeric165 unique values
0 missing
ATS8enumeric166 unique values
0 missing
ATSC7inumeric177 unique values
0 missing
ATSC8inumeric169 unique values
0 missing
ISIZnumeric35 unique values
0 missing
nATnumeric35 unique values
0 missing
nBTnumeric34 unique values
0 missing
SpMax3_Bh.e.numeric163 unique values
0 missing
SpMax8_Bh.i.numeric153 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
212
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.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
1.96
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.03
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
-0.56
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
162.96
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
5.58
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
98.51
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
-0.63
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.49
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
0.52
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
1.44
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3StdDevOfNumericAtts
3.35
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
62.99
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.27
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
0.78
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
-0.83
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
20.12
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.22
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.04
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.29
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
0.32
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.92
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
0.16
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.8
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
7.66
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
0.22
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.45
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.5
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-CHEMBL3201
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3201
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3201
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3201
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3201
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3201
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3201
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3201
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3201
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3201
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3201
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3201
0 runs - estimation_procedure: 50 times Clustering
Define a new task