Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1787

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1787

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL1787 (TID: 79), and it has 422 rows and 65 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.

67 features

pXC50 (target)numeric299 unique values
0 missing
molecule_id (row identifier)nominal422 unique values
0 missing
ATSC3inumeric336 unique values
0 missing
IC5numeric233 unique values
0 missing
TIC5numeric260 unique values
0 missing
ATSC4inumeric352 unique values
0 missing
TIC4numeric269 unique values
0 missing
ATSC4mnumeric376 unique values
0 missing
CATS2D_08_LLnumeric41 unique values
0 missing
ATS2enumeric261 unique values
0 missing
ATS4enumeric312 unique values
0 missing
ATSC2pnumeric332 unique values
0 missing
ATS3enumeric297 unique values
0 missing
ATS2inumeric281 unique values
0 missing
ATS2vnumeric287 unique values
0 missing
SpMin4_Bh.e.numeric236 unique values
0 missing
SpMin8_Bh.p.numeric253 unique values
0 missing
SpMin4_Bh.v.numeric225 unique values
0 missing
SpMin4_Bh.i.numeric229 unique values
0 missing
ATS3vnumeric299 unique values
0 missing
TIC3numeric296 unique values
0 missing
ATSC5inumeric356 unique values
0 missing
ATSC2inumeric299 unique values
0 missing
SpMin3_Bh.p.numeric193 unique values
0 missing
ATS8vnumeric319 unique values
0 missing
X2vnumeric373 unique values
0 missing
ATSC4pnumeric375 unique values
0 missing
ATS1inumeric234 unique values
0 missing
ATS1vnumeric248 unique values
0 missing
X1Kupnumeric353 unique values
0 missing
BLTA96numeric198 unique values
0 missing
BLTD48numeric187 unique values
0 missing
BLTF96numeric183 unique values
0 missing
MLOGPnumeric246 unique values
0 missing
MLOGP2numeric252 unique values
0 missing
IC4numeric234 unique values
0 missing
X1vnumeric359 unique values
0 missing
CATS2D_09_LLnumeric33 unique values
0 missing
X1MulPernumeric335 unique values
0 missing
ATS1enumeric235 unique values
0 missing
ATSC1inumeric243 unique values
0 missing
ATS3pnumeric304 unique values
0 missing
SpMax6_Bh.m.numeric259 unique values
0 missing
X1Pernumeric339 unique values
0 missing
CATS2D_07_LLnumeric48 unique values
0 missing
ATS5enumeric325 unique values
0 missing
Chi1_EA.bo.numeric297 unique values
0 missing
Psi_i_1numeric359 unique values
0 missing
ATS5inumeric325 unique values
0 missing
SpMin4_Bh.p.numeric227 unique values
0 missing
ATS2pnumeric289 unique values
0 missing
Svnumeric246 unique values
0 missing
ATSC8inumeric353 unique values
0 missing
ATS4inumeric315 unique values
0 missing
SpMin2_Bh.v.numeric184 unique values
0 missing
SpMax8_Bh.i.numeric224 unique values
0 missing
ATSC3vnumeric362 unique values
0 missing
ATSC2mnumeric336 unique values
0 missing
ATS1pnumeric254 unique values
0 missing
SpMin4_Bh.s.numeric233 unique values
0 missing
Sinumeric246 unique values
0 missing
ATSC4vnumeric379 unique values
0 missing
nBTnumeric66 unique values
0 missing
SpMin3_Bh.v.numeric187 unique values
0 missing
SpMax6_Bh.e.numeric238 unique values
0 missing
SpMax7_Bh.i.numeric232 unique values
0 missing
H.046numeric36 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
422
Number of instances (rows) of the dataset.
NumberOfFeatures
67
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
66
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
2.19
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
-0.73
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
22.2
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.61
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.33
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.12
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
-0.98
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.16
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.32
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.78
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.
MeanStdDevOfNumericAtts
7.86
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
-0.25
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.44
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.83
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
0.74
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-5.25
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
302.19
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
-0.33
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
98.51
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
11.46
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.06
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.49
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
1.06
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.08
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
-0.17
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
108.02
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.14
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
5.89
Third quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1787
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1787
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1787
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1787
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1787
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1787
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1787
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1787
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1787
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1787
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1787
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1787
0 runs - estimation_procedure: 50 times Clustering
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