Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293311

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293311

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL1293311 (TID: 103744), and it has 368 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)numeric213 unique values
0 missing
molecule_id (row identifier)nominal368 unique values
0 missing
SAdonnumeric51 unique values
0 missing
CATS2D_04_DLnumeric14 unique values
0 missing
SsOHnumeric248 unique values
0 missing
ATS6snumeric307 unique values
0 missing
Hynumeric211 unique values
0 missing
ICRnumeric277 unique values
0 missing
SpMax2_Bh.v.numeric148 unique values
0 missing
GGI6numeric283 unique values
0 missing
ATS8snumeric320 unique values
0 missing
ATSC8enumeric304 unique values
0 missing
GGI7numeric263 unique values
0 missing
ATS6vnumeric313 unique values
0 missing
AACnumeric250 unique values
0 missing
AECCnumeric323 unique values
0 missing
ALOGPnumeric330 unique values
0 missing
ALOGP2numeric342 unique values
0 missing
AMRnumeric341 unique values
0 missing
AMWnumeric316 unique values
0 missing
ARRnumeric117 unique values
0 missing
ATS1enumeric264 unique values
0 missing
ATS1inumeric250 unique values
0 missing
ATS1mnumeric264 unique values
0 missing
ATS1pnumeric257 unique values
0 missing
ATS1snumeric261 unique values
0 missing
ATS1vnumeric259 unique values
0 missing
ATS2enumeric262 unique values
0 missing
ATS2inumeric281 unique values
0 missing
ATS2mnumeric254 unique values
0 missing
ATS2pnumeric265 unique values
0 missing
ATS2snumeric285 unique values
0 missing
ATS2vnumeric274 unique values
0 missing
ATS3enumeric281 unique values
0 missing
ATS3inumeric287 unique values
0 missing
ATS3mnumeric284 unique values
0 missing
ATS3pnumeric273 unique values
0 missing
ATS3snumeric274 unique values
0 missing
ATS3vnumeric272 unique values
0 missing
ATS4enumeric290 unique values
0 missing
ATS4inumeric307 unique values
0 missing
ATS4mnumeric303 unique values
0 missing
ATS4pnumeric292 unique values
0 missing
ATS4snumeric290 unique values
0 missing
ATS4vnumeric286 unique values
0 missing
ATS5enumeric306 unique values
0 missing
ATS5inumeric305 unique values
0 missing
ATS5mnumeric308 unique values
0 missing
ATS5pnumeric307 unique values
0 missing
ATS5snumeric306 unique values
0 missing
ATS5vnumeric303 unique values
0 missing
ATS6enumeric313 unique values
0 missing
ATS6inumeric316 unique values
0 missing
ATS6mnumeric304 unique values
0 missing
ATS6pnumeric311 unique values
0 missing
ATS7enumeric328 unique values
0 missing
ATS7inumeric330 unique values
0 missing
ATS7mnumeric313 unique values
0 missing
ATS7pnumeric320 unique values
0 missing
ATS7snumeric321 unique values
0 missing
ATS7vnumeric309 unique values
0 missing
ATS8enumeric331 unique values
0 missing
ATS8inumeric320 unique values
0 missing
ATS8mnumeric321 unique values
0 missing
ATS8pnumeric317 unique values
0 missing
ATS8vnumeric315 unique values
0 missing
ATSC1enumeric201 unique values
0 missing
ATSC1inumeric251 unique values
0 missing
ATSC1mnumeric336 unique values
0 missing
Show all 69 features

62 properties

NumberOfInstances
368
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
0.19
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
1.4
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
0.34
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.2
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
1.5
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
0.03
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.13
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.28
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
88.4
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.17
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
119.69
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
3.56
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
4.88
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.37
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
7.28
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.06
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.15
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
39.37
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.81
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.41
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
3.87
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
7.06
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
7.07
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.32
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.74
Average class difference between consecutive instances.
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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293311
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293311
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293311
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293311
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293311
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293311
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293311
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293311
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293311
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293311
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293311
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293311
0 runs - estimation_procedure: 50 times Clustering
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