Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5555

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5555

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: CHEMBL5555 (TID: 101234), and it has 334 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)numeric230 unique values
0 missing
molecule_id (row identifier)nominal334 unique values
0 missing
CATS2D_03_ANnumeric3 unique values
0 missing
CATS2D_01_ANnumeric2 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
O.057numeric2 unique values
0 missing
CATS2D_08_ANnumeric2 unique values
0 missing
CATS2D_06_NLnumeric2 unique values
0 missing
P_VSA_LogP_4numeric110 unique values
0 missing
P_VSA_LogP_2numeric77 unique values
0 missing
CATS2D_01_AAnumeric7 unique values
0 missing
Eig01_AEA.dm.numeric77 unique values
0 missing
SpDiam_AEA.dm.numeric77 unique values
0 missing
SpMax_AEA.dm.numeric77 unique values
0 missing
CATS2D_02_ANnumeric2 unique values
0 missing
SdssCnumeric247 unique values
0 missing
CATS2D_04_ANnumeric2 unique values
0 missing
GATS5snumeric273 unique values
0 missing
CATS2D_05_AAnumeric7 unique values
0 missing
P_VSA_MR_5numeric212 unique values
0 missing
nRCOOHnumeric2 unique values
0 missing
CATS2D_09_AAnumeric5 unique values
0 missing
SpDiam_AEA.ed.numeric128 unique values
0 missing
GATS6vnumeric216 unique values
0 missing
N.075numeric7 unique values
0 missing
NaaNnumeric7 unique values
0 missing
SpMax1_Bh.m.numeric141 unique values
0 missing
TPSA.Tot.numeric145 unique values
0 missing
CATS2D_02_AAnumeric5 unique values
0 missing
GATS6pnumeric235 unique values
0 missing
MATS6vnumeric215 unique values
0 missing
MATS6pnumeric226 unique values
0 missing
AMWnumeric244 unique values
0 missing
SpMin2_Bh.p.numeric97 unique values
0 missing
CATS2D_04_AAnumeric9 unique values
0 missing
SpMin1_Bh.m.numeric107 unique values
0 missing
SpMin1_Bh.p.numeric101 unique values
0 missing
SpMin1_Bh.v.numeric98 unique values
0 missing
CATS2D_07_ANnumeric3 unique values
0 missing
NaasNnumeric3 unique values
0 missing
SaasNnumeric27 unique values
0 missing
C.031numeric3 unique values
0 missing
SpMax4_Bh.m.numeric184 unique values
0 missing
AACnumeric195 unique values
0 missing
IC0numeric195 unique values
0 missing
CATS2D_06_ANnumeric3 unique values
0 missing
Eig04_EA.dm.numeric24 unique values
0 missing
Chi1_EA.dm.numeric235 unique values
0 missing
GATS4snumeric269 unique values
0 missing
SpMin2_Bh.i.numeric144 unique values
0 missing
D.Dtr05numeric109 unique values
0 missing
P_VSA_s_4numeric160 unique values
0 missing
ATSC1mnumeric271 unique values
0 missing
GATS5enumeric244 unique values
0 missing
ATS8snumeric281 unique values
0 missing
MATS4enumeric209 unique values
0 missing
nHetnumeric13 unique values
0 missing
ATSC8mnumeric325 unique values
0 missing
H.051numeric6 unique values
0 missing
SpMin2_Bh.e.numeric137 unique values
0 missing
ZM1Madnumeric302 unique values
0 missing
N.numeric88 unique values
0 missing
ATSC2mnumeric304 unique values
0 missing
MATS3snumeric165 unique values
0 missing
ATS8inumeric275 unique values
0 missing
GATS1mnumeric182 unique values
0 missing
Chi0_EA.dm.numeric219 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
334
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.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
24.57
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.53
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
5.03
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
212.33
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.
Quartile3MeansOfNumericAtts
6.68
Third quartile of means 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.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.13
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.49
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
2.15
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
4.67
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.03
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3StdDevOfNumericAtts
1.3
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
68.11
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.13
First quartile of kurtosis among attributes of the numeric type.
StdvNominalAttDistinctValues
Standard deviation of the number of distinct values among attributes of the nominal type.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.13
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
3.14
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
12.64
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.26
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.05
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.16
First quartile of standard deviation of attributes of the numeric type.
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
0.2
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.63
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
0.75
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
1.79
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
4.02
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
0.27
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.34
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.9
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5555
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5555
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5555
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5555
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5555
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5555
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5555
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5555
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5555
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5555
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5555
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5555
0 runs - estimation_procedure: 50 times Clustering
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