Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3766

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3766

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: CHEMBL3766 (TID: 10930), and it has 560 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)numeric273 unique values
0 missing
molecule_id (row identifier)nominal560 unique values
0 missing
D.Dtr07numeric100 unique values
0 missing
nR07numeric3 unique values
0 missing
P_VSA_e_2numeric428 unique values
0 missing
Uinumeric31 unique values
0 missing
Eta_FLnumeric447 unique values
0 missing
P_VSA_i_2numeric428 unique values
0 missing
Eig03_AEA.bo.numeric173 unique values
0 missing
SM04_EA.bo.numeric288 unique values
0 missing
Eig12_EA.bo.numeric245 unique values
0 missing
SpMax3_Bh.m.numeric176 unique values
0 missing
JGI7numeric14 unique values
0 missing
SRW07numeric24 unique values
0 missing
SRW09numeric59 unique values
0 missing
MATS4inumeric271 unique values
0 missing
C.004numeric5 unique values
0 missing
nCqnumeric5 unique values
0 missing
nCrqnumeric5 unique values
0 missing
NssssCnumeric6 unique values
0 missing
X3Anumeric43 unique values
0 missing
Eta_betanumeric167 unique values
0 missing
X4Anumeric33 unique values
0 missing
P_VSA_m_2numeric445 unique values
0 missing
SpMin3_Bh.s.numeric177 unique values
0 missing
X5Anumeric29 unique values
0 missing
nR09numeric3 unique values
0 missing
CATS2D_05_ALnumeric31 unique values
0 missing
BIC5numeric100 unique values
0 missing
Eig04_EA.ed.numeric268 unique values
0 missing
SM13_AEA.dm.numeric268 unique values
0 missing
SpMAD_EA.ed.numeric327 unique values
0 missing
JGI5numeric26 unique values
0 missing
SpMAD_EAnumeric126 unique values
0 missing
JGI3numeric47 unique values
0 missing
CATS2D_06_DAnumeric14 unique values
0 missing
PW3numeric87 unique values
0 missing
SpMAD_AEA.dm.numeric167 unique values
0 missing
SpDiam_AEA.ri.numeric153 unique values
0 missing
SssCH2numeric503 unique values
0 missing
SpMAD_AEA.bo.numeric129 unique values
0 missing
Eta_sh_xnumeric77 unique values
0 missing
SpMAD_AEA.ri.numeric135 unique values
0 missing
JGI2numeric66 unique values
0 missing
nSO2Nnumeric3 unique values
0 missing
H.053numeric6 unique values
0 missing
Eta_B_Anumeric31 unique values
0 missing
GATS6vnumeric258 unique values
0 missing
nBMnumeric28 unique values
0 missing
Ucnumeric28 unique values
0 missing
MATS6pnumeric242 unique values
0 missing
SM07_AEA.bo.numeric335 unique values
0 missing
MATS1enumeric211 unique values
0 missing
nCtnumeric6 unique values
0 missing
X2Anumeric63 unique values
0 missing
C.003numeric5 unique values
0 missing
Eig03_AEA.ri.numeric214 unique values
0 missing
JGI8numeric14 unique values
0 missing
BIC4numeric98 unique values
0 missing
MATS5inumeric240 unique values
0 missing
D.Dtr11numeric66 unique values
0 missing
nR11numeric3 unique values
0 missing
nCrtnumeric6 unique values
0 missing
ARRnumeric144 unique values
0 missing
DLS_04numeric8 unique values
0 missing
C.001numeric8 unique values
0 missing
nCrsnumeric15 unique values
0 missing
nArCONHRnumeric2 unique values
0 missing
GGI3numeric170 unique values
0 missing
Show all 69 features

62 properties

NumberOfInstances
560
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.
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
0.12
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.61
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
0.47
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
1.2
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
5.75
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
0.43
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.58
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.43
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
11.76
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.11
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
217.7
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
0.42
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
5.42
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.32
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
2.18
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.71
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
113.43
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.17
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.48
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
0.29
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
0.2
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
11.81
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.03
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.03
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.05
First quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3766
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3766
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3766
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3766
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3766
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3766
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3766
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3766
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3766
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3766
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3766
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3766
0 runs - estimation_procedure: 50 times Clustering
Define a new task