Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3687

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3687

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: CHEMBL3687 (TID: 11134), and it has 173 rows and 64 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.

66 features

pXC50 (target)numeric74 unique values
0 missing
molecule_id (row identifier)nominal173 unique values
0 missing
GGI6numeric118 unique values
0 missing
GGI7numeric105 unique values
0 missing
Eig05_EA.ed.numeric141 unique values
0 missing
SM14_AEA.dm.numeric141 unique values
0 missing
ATSC1snumeric158 unique values
0 missing
Eig05_AEA.bo.numeric137 unique values
0 missing
Eig05_EA.bo.numeric134 unique values
0 missing
SM15_AEA.ri.numeric134 unique values
0 missing
JGI7numeric25 unique values
0 missing
VvdwMGnumeric136 unique values
0 missing
Vxnumeric136 unique values
0 missing
Eig06_EAnumeric132 unique values
0 missing
SM14_AEA.bo.numeric132 unique values
0 missing
Ramnumeric15 unique values
0 missing
X3vnumeric170 unique values
0 missing
ATS2pnumeric137 unique values
0 missing
Chi1_EA.ri.numeric165 unique values
0 missing
Eig06_AEA.ed.numeric141 unique values
0 missing
ATS1mnumeric130 unique values
0 missing
ATS7mnumeric163 unique values
0 missing
MWnumeric136 unique values
0 missing
ATS8mnumeric162 unique values
0 missing
GATS8enumeric151 unique values
0 missing
LPRSnumeric150 unique values
0 missing
SMTIVnumeric160 unique values
0 missing
X2numeric141 unique values
0 missing
ATSC7mnumeric166 unique values
0 missing
S1Knumeric135 unique values
0 missing
Eig05_AEA.ed.numeric132 unique values
0 missing
ATSC5mnumeric169 unique values
0 missing
GGI4numeric124 unique values
0 missing
ATS3pnumeric141 unique values
0 missing
SpMax2_Bh.m.numeric124 unique values
0 missing
Eig06_AEA.dm.numeric155 unique values
0 missing
Eta_Bnumeric103 unique values
0 missing
X2solnumeric151 unique values
0 missing
SpAD_EA.ed.numeric150 unique values
0 missing
SRW06numeric120 unique values
0 missing
ATS2vnumeric134 unique values
0 missing
VvdwZAZnumeric138 unique values
0 missing
SAtotnumeric142 unique values
0 missing
Eig15_EA.ri.numeric136 unique values
0 missing
AMRnumeric152 unique values
0 missing
Eta_alphanumeric111 unique values
0 missing
GMTIVnumeric160 unique values
0 missing
X0solnumeric125 unique values
0 missing
X1solnumeric142 unique values
0 missing
X3solnumeric159 unique values
0 missing
XMODnumeric153 unique values
0 missing
Eta_C_Anumeric153 unique values
0 missing
Eig04_EA.bo.numeric137 unique values
0 missing
SM14_AEA.ri.numeric137 unique values
0 missing
SMTInumeric150 unique values
0 missing
IDETnumeric150 unique values
0 missing
IDMTnumeric150 unique values
0 missing
Xunumeric150 unique values
0 missing
X0vnumeric140 unique values
0 missing
CENTnumeric145 unique values
0 missing
RDSQnumeric150 unique values
0 missing
SpAD_AEA.ri.numeric167 unique values
0 missing
UNIPnumeric96 unique values
0 missing
Eig04_AEA.bo.numeric132 unique values
0 missing
ATSC8mnumeric164 unique values
0 missing
CIDnumeric114 unique values
0 missing
Show all 66 features

62 properties

NumberOfInstances
173
Number of instances (rows) of the dataset.
NumberOfFeatures
66
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
65
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
0.38
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
3.62
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
0.66
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
8.62
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
1103.06
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
1.07
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.79
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
3.21
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
23.43
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.66
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
23151.91
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
8.2
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
98.48
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
81.47
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.65
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.52
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
4.11
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
1.81
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
27584.73
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
2.2
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
30.83
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
3.15
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
5.48
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
963.58
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.66
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.28
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.66
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-CHEMBL3687
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3687
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3687
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3687
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3687
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3687
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3687
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3687
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3687
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3687
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3687
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3687
0 runs - estimation_procedure: 50 times Clustering
Define a new task