Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293222

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293222

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: CHEMBL1293222 (TID: 103655), and it has 346 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)numeric198 unique values
0 missing
molecule_id (row identifier)nominal346 unique values
0 missing
SpMin4_Bh.s.numeric234 unique values
0 missing
X1Pernumeric312 unique values
0 missing
ATSC2pnumeric320 unique values
0 missing
X1Kupnumeric331 unique values
0 missing
X1MulPernumeric311 unique values
0 missing
ATS4inumeric296 unique values
0 missing
ATSC1mnumeric314 unique values
0 missing
SpMin5_Bh.p.numeric241 unique values
0 missing
SpMin6_Bh.p.numeric230 unique values
0 missing
SpMin6_Bh.s.numeric217 unique values
0 missing
SpMin6_Bh.v.numeric221 unique values
0 missing
SssCH2numeric262 unique values
0 missing
ATS2enumeric270 unique values
0 missing
Sinumeric305 unique values
0 missing
ATS1enumeric260 unique values
0 missing
ATS1inumeric261 unique values
0 missing
ATS3enumeric281 unique values
0 missing
ATS3inumeric278 unique values
0 missing
ATSC3vnumeric331 unique values
0 missing
nBTnumeric62 unique values
0 missing
ATSC1pnumeric302 unique values
0 missing
SpMax6_Bh.v.numeric233 unique values
0 missing
ATS2inumeric275 unique values
0 missing
SpMin4_Bh.m.numeric229 unique values
0 missing
MSDnumeric291 unique values
0 missing
ARRnumeric100 unique values
0 missing
ATSC1vnumeric303 unique values
0 missing
ATSC2vnumeric318 unique values
0 missing
C.numeric117 unique values
0 missing
C.002numeric14 unique values
0 missing
CIC0numeric274 unique values
0 missing
DBInumeric51 unique values
0 missing
DLS_07numeric3 unique values
0 missing
Eig01_EA.bo.numeric171 unique values
0 missing
Eta_beta_Anumeric204 unique values
0 missing
Eta_betaP_Anumeric172 unique values
0 missing
Eta_C_Anumeric262 unique values
0 missing
Eta_FL_Anumeric131 unique values
0 missing
Eta_Lnumeric328 unique values
0 missing
Eta_L_Anumeric134 unique values
0 missing
GATS1mnumeric215 unique values
0 missing
GATS1pnumeric251 unique values
0 missing
GATS1vnumeric235 unique values
0 missing
GATS2inumeric221 unique values
0 missing
GATS2pnumeric217 unique values
0 missing
GATS2vnumeric211 unique values
0 missing
H.numeric148 unique values
0 missing
H.046numeric20 unique values
0 missing
LOCnumeric189 unique values
0 missing
Mpnumeric120 unique values
0 missing
Mvnumeric136 unique values
0 missing
NaasCnumeric12 unique values
0 missing
nABnumeric14 unique values
0 missing
nBMnumeric22 unique values
0 missing
nCarnumeric19 unique values
0 missing
nCsnumeric14 unique values
0 missing
nCsp3numeric20 unique values
0 missing
nHnumeric37 unique values
0 missing
NssCH2numeric18 unique values
0 missing
ON1Vnumeric304 unique values
0 missing
PCDnumeric288 unique values
0 missing
PCRnumeric196 unique values
0 missing
PDInumeric133 unique values
0 missing
piPC05numeric263 unique values
0 missing
piPC06numeric270 unique values
0 missing
piPC07numeric278 unique values
0 missing
piPC08numeric294 unique values
0 missing
Show all 69 features

62 properties

NumberOfInstances
346
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.
MaxSkewnessOfNumericAtts
3.39
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.04
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.65
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
16.15
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.74
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.48
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
1.05
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
3.67
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
6.85
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.57
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.2
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.36
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
1.82
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.2
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.52
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.98
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
2.1
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
0.37
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.6
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.57
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
20.1
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.23
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
53.65
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
6.1
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
6.41
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.5
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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293222
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293222
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293222
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293222
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293222
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293222
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293222
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293222
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293222
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293222
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293222
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293222
0 runs - estimation_procedure: 50 times Clustering
Define a new task