Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1781860

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1781860

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: CHEMBL1781860 (TID: 104152), and it has 21 rows and 245 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.

247 features

pXC50 (target)numeric19 unique values
0 missing
molecule_id (row identifier)nominal21 unique values
0 missing
MATS3snumeric20 unique values
0 missing
piPC06numeric18 unique values
0 missing
piPC08numeric20 unique values
0 missing
P_VSA_i_2numeric20 unique values
0 missing
P_VSA_p_3numeric20 unique values
0 missing
P_VSA_v_3numeric20 unique values
0 missing
CATS2D_02_ALnumeric10 unique values
0 missing
GATS2enumeric20 unique values
0 missing
MATS2snumeric19 unique values
0 missing
PW3numeric18 unique values
0 missing
GATS6snumeric20 unique values
0 missing
P_VSA_e_2numeric20 unique values
0 missing
MATS8snumeric20 unique values
0 missing
piPC05numeric19 unique values
0 missing
P_VSA_m_2numeric20 unique values
0 missing
PHInumeric20 unique values
0 missing
SpMaxA_EA.ed.numeric18 unique values
0 missing
GATS4snumeric20 unique values
0 missing
MATS6mnumeric20 unique values
0 missing
SpMin1_Bh.m.numeric20 unique values
0 missing
SpMin1_Bh.i.numeric19 unique values
0 missing
GATS5enumeric20 unique values
0 missing
Eta_FLnumeric20 unique values
0 missing
piPC07numeric20 unique values
0 missing
S2Knumeric20 unique values
0 missing
GATS3enumeric18 unique values
0 missing
GATS3snumeric19 unique values
0 missing
nCrsnumeric11 unique values
0 missing
P_VSA_LogP_5numeric15 unique values
0 missing
P_VSA_s_4numeric16 unique values
0 missing
SpMAD_EA.ri.numeric19 unique values
0 missing
SpMin1_Bh.s.numeric19 unique values
0 missing
GATS5snumeric20 unique values
0 missing
GATS6enumeric20 unique values
0 missing
SpDiam_AEA.ri.numeric20 unique values
0 missing
GATS3vnumeric20 unique values
0 missing
AACnumeric19 unique values
0 missing
AECCnumeric20 unique values
0 missing
ALOGPnumeric20 unique values
0 missing
ALOGP2numeric20 unique values
0 missing
AMRnumeric20 unique values
0 missing
AMWnumeric20 unique values
0 missing
ARRnumeric14 unique values
0 missing
ATS1enumeric20 unique values
0 missing
ATS1inumeric20 unique values
0 missing
ATS1mnumeric20 unique values
0 missing
ATS1pnumeric20 unique values
0 missing
ATS1snumeric20 unique values
0 missing
ATS1vnumeric20 unique values
0 missing
ATS2enumeric19 unique values
0 missing
ATS2inumeric20 unique values
0 missing
ATS2mnumeric20 unique values
0 missing
ATS2pnumeric20 unique values
0 missing
ATS2snumeric20 unique values
0 missing
ATS2vnumeric19 unique values
0 missing
ATS3enumeric20 unique values
0 missing
ATS3inumeric20 unique values
0 missing
ATS3mnumeric20 unique values
0 missing
ATS3pnumeric20 unique values
0 missing
ATS3snumeric20 unique values
0 missing
ATS3vnumeric20 unique values
0 missing
ATS4enumeric19 unique values
0 missing
ATS4inumeric20 unique values
0 missing
ATS4mnumeric20 unique values
0 missing
ATS4pnumeric20 unique values
0 missing
ATS4snumeric20 unique values
0 missing
ATS4vnumeric20 unique values
0 missing
ATS5enumeric20 unique values
0 missing
ATS5inumeric20 unique values
0 missing
ATS5mnumeric19 unique values
0 missing
ATS5pnumeric20 unique values
0 missing
ATS5snumeric20 unique values
0 missing
ATS5vnumeric20 unique values
0 missing
ATS6enumeric20 unique values
0 missing
ATS6inumeric20 unique values
0 missing
ATS6mnumeric20 unique values
0 missing
ATS6pnumeric20 unique values
0 missing
ATS6snumeric20 unique values
0 missing
ATS6vnumeric20 unique values
0 missing
ATS7enumeric20 unique values
0 missing
ATS7inumeric20 unique values
0 missing
ATS7mnumeric20 unique values
0 missing
ATS7pnumeric19 unique values
0 missing
ATS7snumeric20 unique values
0 missing
ATS7vnumeric19 unique values
0 missing
ATS8enumeric20 unique values
0 missing
ATS8inumeric20 unique values
0 missing
ATS8mnumeric20 unique values
0 missing
ATS8pnumeric20 unique values
0 missing
ATS8snumeric20 unique values
0 missing
ATS8vnumeric20 unique values
0 missing
ATSC1enumeric20 unique values
0 missing
ATSC1inumeric20 unique values
0 missing
ATSC1mnumeric20 unique values
0 missing
ATSC1pnumeric20 unique values
0 missing
ATSC1snumeric20 unique values
0 missing
ATSC1vnumeric20 unique values
0 missing
ATSC2enumeric19 unique values
0 missing
ATSC2inumeric19 unique values
0 missing
ATSC2mnumeric20 unique values
0 missing
ATSC2pnumeric20 unique values
0 missing
ATSC2snumeric20 unique values
0 missing
ATSC2vnumeric20 unique values
0 missing
ATSC3enumeric19 unique values
0 missing
ATSC3inumeric20 unique values
0 missing
ATSC3mnumeric20 unique values
0 missing
ATSC3pnumeric20 unique values
0 missing
ATSC3snumeric20 unique values
0 missing
ATSC3vnumeric19 unique values
0 missing
ATSC4enumeric20 unique values
0 missing
ATSC4inumeric20 unique values
0 missing
ATSC4mnumeric20 unique values
0 missing
ATSC4pnumeric20 unique values
0 missing
ATSC4snumeric20 unique values
0 missing
ATSC4vnumeric20 unique values
0 missing
ATSC5enumeric20 unique values
0 missing
ATSC5inumeric20 unique values
0 missing
ATSC5mnumeric20 unique values
0 missing
ATSC5pnumeric20 unique values
0 missing
ATSC5snumeric20 unique values
0 missing
ATSC5vnumeric20 unique values
0 missing
ATSC6enumeric20 unique values
0 missing
ATSC6inumeric20 unique values
0 missing
ATSC6mnumeric20 unique values
0 missing
ATSC6pnumeric20 unique values
0 missing
ATSC6snumeric20 unique values
0 missing
ATSC6vnumeric20 unique values
0 missing
ATSC7enumeric20 unique values
0 missing
ATSC7inumeric20 unique values
0 missing
ATSC7mnumeric20 unique values
0 missing
ATSC7pnumeric20 unique values
0 missing
ATSC7snumeric20 unique values
0 missing
ATSC7vnumeric20 unique values
0 missing
ATSC8enumeric20 unique values
0 missing
ATSC8inumeric20 unique values
0 missing
ATSC8mnumeric20 unique values
0 missing
ATSC8pnumeric20 unique values
0 missing
ATSC8snumeric20 unique values
0 missing
ATSC8vnumeric20 unique values
0 missing
BACnumeric19 unique values
0 missing
BBInumeric19 unique values
0 missing
BIC0numeric17 unique values
0 missing
BIC1numeric20 unique values
0 missing
BIC2numeric18 unique values
0 missing
BIC3numeric18 unique values
0 missing
BIC4numeric19 unique values
0 missing
BIC5numeric18 unique values
0 missing
BIDnumeric18 unique values
0 missing
BLInumeric20 unique values
0 missing
BLTA96numeric20 unique values
0 missing
BLTD48numeric20 unique values
0 missing
BLTF96numeric20 unique values
0 missing
C.numeric18 unique values
0 missing
C.001numeric8 unique values
0 missing
C.002numeric12 unique values
0 missing
C.003numeric6 unique values
0 missing
C.004numeric3 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric5 unique values
0 missing
C.008numeric8 unique values
0 missing
C.009numeric3 unique values
0 missing
C.011numeric3 unique values
0 missing
C.012numeric2 unique values
0 missing
C.015numeric2 unique values
0 missing
C.016numeric5 unique values
0 missing
C.017numeric3 unique values
0 missing
C.018numeric2 unique values
0 missing
C.024numeric9 unique values
0 missing
C.025numeric6 unique values
0 missing
C.026numeric6 unique values
0 missing
C.027numeric2 unique values
0 missing
C.028numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.034numeric3 unique values
0 missing
C.037numeric2 unique values
0 missing
C.038numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric5 unique values
0 missing
CATS2D_00_DDnumeric2 unique values
0 missing
CATS2D_00_DPnumeric2 unique values
0 missing
CATS2D_00_PPnumeric2 unique values
0 missing
CATS2D_01_AAnumeric2 unique values
0 missing
CATS2D_01_ANnumeric5 unique values
0 missing
CATS2D_01_DNnumeric3 unique values
0 missing
CATS2D_01_LLnumeric14 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric5 unique values
0 missing
CATS2D_02_ANnumeric2 unique values
0 missing
CATS2D_02_DAnumeric5 unique values
0 missing
CATS2D_02_DLnumeric9 unique values
0 missing
CATS2D_02_DNnumeric2 unique values
0 missing
CATS2D_02_LLnumeric18 unique values
0 missing
CATS2D_02_NLnumeric4 unique values
0 missing
CATS2D_02_PLnumeric3 unique values
0 missing
CATS2D_02_PNnumeric2 unique values
0 missing
CATS2D_03_AAnumeric4 unique values
0 missing
CATS2D_03_ALnumeric10 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
CATS2D_03_DAnumeric6 unique values
0 missing
CATS2D_03_DDnumeric5 unique values
0 missing
CATS2D_03_DLnumeric10 unique values
0 missing
CATS2D_03_DNnumeric2 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
CATS2D_03_LLnumeric17 unique values
0 missing
CATS2D_03_NLnumeric3 unique values
0 missing
CATS2D_03_PLnumeric3 unique values
0 missing
CATS2D_04_AAnumeric4 unique values
0 missing
CATS2D_04_ALnumeric14 unique values
0 missing
CATS2D_04_ANnumeric3 unique values
0 missing
CATS2D_04_DAnumeric6 unique values
0 missing
CATS2D_04_DDnumeric5 unique values
0 missing
CATS2D_04_DLnumeric10 unique values
0 missing
CATS2D_04_DNnumeric2 unique values
0 missing
CATS2D_04_LLnumeric16 unique values
0 missing
CATS2D_04_NLnumeric2 unique values
0 missing
CATS2D_04_PLnumeric3 unique values
0 missing
CATS2D_05_AAnumeric4 unique values
0 missing
CATS2D_05_ALnumeric12 unique values
0 missing
CATS2D_05_ANnumeric2 unique values
0 missing
CATS2D_05_DAnumeric6 unique values
0 missing
CATS2D_05_DDnumeric4 unique values
0 missing
CATS2D_05_DLnumeric11 unique values
0 missing
CATS2D_05_DNnumeric2 unique values
0 missing
CATS2D_05_LLnumeric14 unique values
0 missing
CATS2D_05_NLnumeric4 unique values
0 missing
CATS2D_05_PLnumeric2 unique values
0 missing
CATS2D_06_AAnumeric5 unique values
0 missing
CATS2D_06_ALnumeric10 unique values
0 missing
CATS2D_06_ANnumeric2 unique values
0 missing
CATS2D_06_APnumeric2 unique values
0 missing
CATS2D_06_DAnumeric7 unique values
0 missing
CATS2D_06_DDnumeric5 unique values
0 missing
CATS2D_06_DLnumeric9 unique values
0 missing
CATS2D_06_DNnumeric2 unique values
0 missing
CATS2D_06_DPnumeric2 unique values
0 missing
CATS2D_06_LLnumeric13 unique values
0 missing
CATS2D_06_NLnumeric5 unique values
0 missing
CATS2D_06_PLnumeric2 unique values
0 missing
CATS2D_07_AAnumeric5 unique values
0 missing
CATS2D_07_ALnumeric12 unique values
0 missing
CATS2D_07_ANnumeric2 unique values
0 missing
CATS2D_07_APnumeric2 unique values
0 missing
CATS2D_07_DAnumeric6 unique values
0 missing
CATS2D_07_DDnumeric3 unique values
0 missing
CATS2D_07_DLnumeric12 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
21
Number of instances (rows) of the dataset.
NumberOfFeatures
247
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
246
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MeanKurtosisOfNumericAtts
2
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
14.81
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.2
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.36
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.32
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
-0.02
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
11.76
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.83
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.68
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
8.57
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
0.52
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.96
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.76
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
21
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.49
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
195.21
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
2.09
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
99.6
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.43
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.48
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.4
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
4.58
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
1.67
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
146.81
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.65
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.8
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
0.62
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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1781860
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1781860
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1781860
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1781860
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1781860
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1781860
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1781860
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1781860
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1781860
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1781860
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1781860
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1781860
0 runs - estimation_procedure: 50 times Clustering
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