Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075145

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075145

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: CHEMBL1075145 (TID: 103079), and it has 209 rows and 67 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.

69 features

pXC50 (target)numeric120 unique values
0 missing
molecule_id (row identifier)nominal209 unique values
0 missing
C.027numeric3 unique values
0 missing
C.044numeric2 unique values
0 missing
SpMAD_AEA.ed.numeric98 unique values
0 missing
nPyridinesnumeric3 unique values
0 missing
MCDnumeric74 unique values
0 missing
SssCH2numeric148 unique values
0 missing
NssCH2numeric9 unique values
0 missing
Rperimnumeric20 unique values
0 missing
nCrsnumeric8 unique values
0 missing
SpMAD_AEA.bo.numeric92 unique values
0 missing
NNRSnumeric9 unique values
0 missing
C.002numeric8 unique values
0 missing
nCsnumeric9 unique values
0 missing
RCInumeric19 unique values
0 missing
RFDnumeric19 unique values
0 missing
C.026numeric9 unique values
0 missing
nTriazolesnumeric2 unique values
0 missing
SpMin4_Bh.s.numeric146 unique values
0 missing
nABnumeric14 unique values
0 missing
JGI4numeric37 unique values
0 missing
Rbridnumeric5 unique values
0 missing
SpMin2_Bh.s.numeric88 unique values
0 missing
SpDiam_EA.ri.numeric131 unique values
0 missing
Eig01_EA.ri.numeric131 unique values
0 missing
SpMax_EA.ri.numeric131 unique values
0 missing
SpMin5_Bh.p.numeric139 unique values
0 missing
Psi_e_Anumeric162 unique values
0 missing
Psi_i_Anumeric162 unique values
0 missing
SpMax1_Bh.e.numeric116 unique values
0 missing
SpMin5_Bh.s.numeric125 unique values
0 missing
GATS2pnumeric147 unique values
0 missing
JGI5numeric29 unique values
0 missing
CATS2D_08_LLnumeric22 unique values
0 missing
CATS2D_05_ALnumeric21 unique values
0 missing
GNarnumeric87 unique values
0 missing
H.046numeric13 unique values
0 missing
MATS4vnumeric159 unique values
0 missing
SpMax3_Bh.m.numeric125 unique values
0 missing
SM15_EA.bo.numeric155 unique values
0 missing
P_VSA_e_1numeric26 unique values
0 missing
P_VSA_m_1numeric26 unique values
0 missing
P_VSA_p_1numeric38 unique values
0 missing
P_VSA_s_2numeric32 unique values
0 missing
P_VSA_v_1numeric26 unique values
0 missing
SpMin6_Bh.p.numeric128 unique values
0 missing
IVDEnumeric93 unique values
0 missing
SpMin5_Bh.v.numeric131 unique values
0 missing
N.073numeric3 unique values
0 missing
SpMax1_Bh.i.numeric108 unique values
0 missing
JGI2numeric52 unique values
0 missing
NRSnumeric5 unique values
0 missing
PW3numeric57 unique values
0 missing
SpMax5_Bh.i.numeric143 unique values
0 missing
MATS6enumeric183 unique values
0 missing
nCsp3numeric12 unique values
0 missing
SM14_EA.bo.numeric153 unique values
0 missing
CATS2D_07_LLnumeric21 unique values
0 missing
DECCnumeric124 unique values
0 missing
ATSC3mnumeric194 unique values
0 missing
P_VSA_LogP_7numeric63 unique values
0 missing
SpMin7_Bh.p.numeric128 unique values
0 missing
P_VSA_s_4numeric112 unique values
0 missing
SpMax3_Bh.v.numeric127 unique values
0 missing
SpMin5_Bh.e.numeric127 unique values
0 missing
P_VSA_s_3numeric153 unique values
0 missing
SpMax1_Bh.v.numeric124 unique values
0 missing
nRSRnumeric3 unique values
0 missing
Show all 69 features

62 properties

NumberOfInstances
209
Number of instances (rows) of the dataset.
NumberOfFeatures
69
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
68
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
0.84
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
0.71
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
22.98
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.2
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.13
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.6
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
0.22
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.33
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.32
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.22
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
7.79
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
0.25
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.99
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.32
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
5.48
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
211.4
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
1.74
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
98.55
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
7.12
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.9
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.45
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
2.32
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.
Quartile3SkewnessOfNumericAtts
1.02
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
72.23
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.1
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.62
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-CHEMBL1075145
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075145
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075145
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075145
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075145
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075145
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075145
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075145
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075145
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075145
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075145
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075145
0 runs - estimation_procedure: 50 times Clustering
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