Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3590

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3590

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: CHEMBL3590 (TID: 11214), and it has 187 rows and 62 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.

64 features

pXC50 (target)numeric125 unique values
0 missing
molecule_id (row identifier)nominal187 unique values
0 missing
piPC05numeric131 unique values
0 missing
piPC09numeric141 unique values
0 missing
piPC08numeric136 unique values
0 missing
piPC07numeric140 unique values
0 missing
piPC06numeric128 unique values
0 missing
SM04_EA.bo.numeric136 unique values
0 missing
piPC10numeric139 unique values
0 missing
piIDnumeric133 unique values
0 missing
nBMnumeric17 unique values
0 missing
Ucnumeric17 unique values
0 missing
P_VSA_p_3numeric158 unique values
0 missing
P_VSA_v_3numeric158 unique values
0 missing
Eta_betaPnumeric29 unique values
0 missing
Uinumeric16 unique values
0 missing
nABnumeric9 unique values
0 missing
piPC04numeric131 unique values
0 missing
nCarnumeric13 unique values
0 missing
Eta_betanumeric84 unique values
0 missing
PCDnumeric129 unique values
0 missing
P_VSA_s_6numeric51 unique values
0 missing
NaasCnumeric8 unique values
0 missing
JGI3numeric55 unique values
0 missing
SM06_EA.bo.numeric144 unique values
0 missing
C.019numeric3 unique values
0 missing
nRNHOnumeric3 unique values
0 missing
Eig01_AEA.dm.numeric48 unique values
0 missing
SpMax_AEA.dm.numeric48 unique values
0 missing
Eta_sh_ynumeric111 unique values
0 missing
ARRnumeric54 unique values
0 missing
C.017numeric3 unique values
0 missing
nR.Ctnumeric3 unique values
0 missing
SpMax4_Bh.m.numeric150 unique values
0 missing
SM08_EA.bo.numeric141 unique values
0 missing
SdssCnumeric174 unique values
0 missing
MATS4pnumeric150 unique values
0 missing
GATS5enumeric177 unique values
0 missing
nCconjnumeric4 unique values
0 missing
NdssCnumeric5 unique values
0 missing
MATS5mnumeric162 unique values
0 missing
GATS5mnumeric166 unique values
0 missing
GATS2snumeric136 unique values
0 missing
AACnumeric127 unique values
0 missing
AECCnumeric128 unique values
0 missing
ALOGPnumeric171 unique values
0 missing
ALOGP2numeric173 unique values
0 missing
AMRnumeric172 unique values
0 missing
AMWnumeric139 unique values
0 missing
ATS1enumeric136 unique values
0 missing
ATS1inumeric127 unique values
0 missing
ATS1mnumeric136 unique values
0 missing
ATS1pnumeric136 unique values
0 missing
ATS1snumeric158 unique values
0 missing
ATS1vnumeric140 unique values
0 missing
ATS2enumeric141 unique values
0 missing
ATS2inumeric143 unique values
0 missing
ATS2mnumeric152 unique values
0 missing
ATS2pnumeric155 unique values
0 missing
ATS2snumeric162 unique values
0 missing
ATS2vnumeric155 unique values
0 missing
ATS3enumeric163 unique values
0 missing
ATS3inumeric160 unique values
0 missing
ATS3mnumeric164 unique values
0 missing
Show all 64 features

62 properties

NumberOfInstances
187
Number of instances (rows) of the dataset.
NumberOfFeatures
64
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
63
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
1.41
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.64
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
43.32
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.11
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.33
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
1.67
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
-0.21
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
11.01
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.18
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.21
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.04
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
-0.65
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.34
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.22
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.38
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.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
3.26
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
0.26
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.83
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.5
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
3.01
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.13
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
117.48
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
0.46
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
98.44
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.73
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.27
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.56
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3590
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3590
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3590
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3590
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3590
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3590
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3590
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3590
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3590
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3590
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3590
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3590
0 runs - estimation_procedure: 50 times Clustering
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