Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2633

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2633

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: CHEMBL2633 (TID: 10824), and it has 39 rows and 170 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.

172 features

pXC50 (target)numeric34 unique values
0 missing
molecule_id (row identifier)nominal39 unique values
0 missing
C.009numeric2 unique values
0 missing
CATS2D_02_DLnumeric3 unique values
0 missing
CATS2D_02_DNnumeric2 unique values
0 missing
CATS2D_03_DAnumeric2 unique values
0 missing
CATS2D_03_DDnumeric2 unique values
0 missing
H.048numeric2 unique values
0 missing
MATS3enumeric33 unique values
0 missing
N.067numeric2 unique values
0 missing
nRNHRnumeric2 unique values
0 missing
NssNHnumeric2 unique values
0 missing
P_VSA_e_3numeric3 unique values
0 missing
P_VSA_LogP_6numeric2 unique values
0 missing
P_VSA_s_5numeric2 unique values
0 missing
SAdonnumeric2 unique values
0 missing
SssNHnumeric5 unique values
0 missing
N.numeric5 unique values
0 missing
nNnumeric2 unique values
0 missing
CATS2D_03_DLnumeric4 unique values
0 missing
H.050numeric2 unique values
0 missing
Hynumeric22 unique values
0 missing
nHDonnumeric2 unique values
0 missing
P_VSA_MR_5numeric10 unique values
0 missing
GATS1enumeric28 unique values
0 missing
GATS2enumeric27 unique values
0 missing
X3Anumeric21 unique values
0 missing
ATS6snumeric35 unique values
0 missing
GATS1inumeric27 unique values
0 missing
GATS1snumeric29 unique values
0 missing
GATS2inumeric31 unique values
0 missing
SpMax1_Bh.p.numeric29 unique values
0 missing
Chi1_EA.dm.numeric28 unique values
0 missing
RBFnumeric27 unique values
0 missing
SpMAD_EA.ed.numeric29 unique values
0 missing
ATS5mnumeric34 unique values
0 missing
ATS6pnumeric33 unique values
0 missing
ATS6vnumeric35 unique values
0 missing
ATS8enumeric31 unique values
0 missing
ATS8inumeric32 unique values
0 missing
ATSC7pnumeric35 unique values
0 missing
MATS7pnumeric34 unique values
0 missing
SpMax1_Bh.i.numeric31 unique values
0 missing
SpMax7_Bh.e.numeric22 unique values
0 missing
SpMax7_Bh.i.numeric25 unique values
0 missing
SpMax7_Bh.m.numeric21 unique values
0 missing
SpMax7_Bh.p.numeric25 unique values
0 missing
SpMax7_Bh.v.numeric21 unique values
0 missing
SpMin1_Bh.p.numeric30 unique values
0 missing
SpMin5_Bh.m.numeric20 unique values
0 missing
SpMin6_Bh.i.numeric17 unique values
0 missing
SpMin6_Bh.m.numeric24 unique values
0 missing
SpMin6_Bh.s.numeric25 unique values
0 missing
SpMin7_Bh.e.numeric27 unique values
0 missing
SpMin7_Bh.i.numeric26 unique values
0 missing
SpMin7_Bh.p.numeric25 unique values
0 missing
SpMin7_Bh.v.numeric24 unique values
0 missing
P_VSA_p_2numeric7 unique values
0 missing
SpMin1_Bh.v.numeric31 unique values
0 missing
GATS8vnumeric34 unique values
0 missing
MATS6inumeric32 unique values
0 missing
X1Anumeric18 unique values
0 missing
ATSC5inumeric34 unique values
0 missing
ATSC7inumeric34 unique values
0 missing
ATSC8vnumeric35 unique values
0 missing
MATS7snumeric35 unique values
0 missing
TPSA.NO.numeric8 unique values
0 missing
TPSA.Tot.numeric9 unique values
0 missing
SpMax1_Bh.v.numeric31 unique values
0 missing
CATS2D_07_LLnumeric17 unique values
0 missing
GGI5numeric27 unique values
0 missing
ATS3pnumeric33 unique values
0 missing
ATS4pnumeric35 unique values
0 missing
ATS5pnumeric34 unique values
0 missing
ATS7inumeric34 unique values
0 missing
ATS7vnumeric34 unique values
0 missing
ATSC4inumeric35 unique values
0 missing
ATSC6pnumeric34 unique values
0 missing
ATSC8inumeric35 unique values
0 missing
P_VSA_s_3numeric26 unique values
0 missing
SpMax5_Bh.p.numeric28 unique values
0 missing
SpMax6_Bh.e.numeric19 unique values
0 missing
SpMax6_Bh.i.numeric19 unique values
0 missing
SpMin4_Bh.m.numeric29 unique values
0 missing
SpMin5_Bh.e.numeric20 unique values
0 missing
SpMin5_Bh.i.numeric24 unique values
0 missing
SpMin5_Bh.s.numeric24 unique values
0 missing
SpMin6_Bh.e.numeric19 unique values
0 missing
SpMin6_Bh.p.numeric21 unique values
0 missing
SpMin6_Bh.v.numeric19 unique values
0 missing
TIC3numeric32 unique values
0 missing
X3vnumeric35 unique values
0 missing
X5vnumeric34 unique values
0 missing
GATS7pnumeric33 unique values
0 missing
Eig02_EA.ri.numeric28 unique values
0 missing
MAXDPnumeric34 unique values
0 missing
ATS3enumeric32 unique values
0 missing
ATS3inumeric30 unique values
0 missing
ATS4enumeric34 unique values
0 missing
ATS4inumeric34 unique values
0 missing
ATS5inumeric34 unique values
0 missing
ATS6enumeric35 unique values
0 missing
ATS6inumeric35 unique values
0 missing
ATSC3pnumeric32 unique values
0 missing
ATSC5mnumeric35 unique values
0 missing
ATSC5pnumeric35 unique values
0 missing
ATSC6mnumeric35 unique values
0 missing
ATSC7vnumeric34 unique values
0 missing
Eig08_EA.ed.numeric22 unique values
0 missing
MATS7vnumeric33 unique values
0 missing
SM03_AEA.ri.numeric22 unique values
0 missing
SpMin7_Bh.s.numeric21 unique values
0 missing
SpDiam_AEA.bo.numeric31 unique values
0 missing
GATS7snumeric34 unique values
0 missing
MATS7inumeric31 unique values
0 missing
X4Anumeric19 unique values
0 missing
X5Anumeric18 unique values
0 missing
ATSC6inumeric33 unique values
0 missing
CATS2D_05_LLnumeric19 unique values
0 missing
SpMAD_AEA.ri.numeric27 unique values
0 missing
SpMAD_EAnumeric22 unique values
0 missing
P_VSA_i_4numeric4 unique values
0 missing
CATS2D_06_NLnumeric4 unique values
0 missing
CATS2D_07_DLnumeric4 unique values
0 missing
GATS3inumeric34 unique values
0 missing
CATS2D_03_NLnumeric4 unique values
0 missing
CATS2D_02_NLnumeric4 unique values
0 missing
GATS2snumeric30 unique values
0 missing
ATS7pnumeric34 unique values
0 missing
ATS8pnumeric32 unique values
0 missing
ATSC8pnumeric35 unique values
0 missing
GATS1pnumeric29 unique values
0 missing
GATS6inumeric34 unique values
0 missing
Eig01_EA.bo.numeric28 unique values
0 missing
SM11_AEA.ri.numeric28 unique values
0 missing
SpDiam_EA.bo.numeric28 unique values
0 missing
SpMax1_Bh.e.numeric32 unique values
0 missing
SpMax_EA.bo.numeric28 unique values
0 missing
SpMin1_Bh.m.numeric30 unique values
0 missing
TIC4numeric30 unique values
0 missing
TIC5numeric29 unique values
0 missing
JGI6numeric21 unique values
0 missing
MATS8vnumeric35 unique values
0 missing
PW2numeric21 unique values
0 missing
GATS4inumeric34 unique values
0 missing
ATSC1mnumeric30 unique values
0 missing
MATS7mnumeric34 unique values
0 missing
SM09_EA.ri.numeric32 unique values
0 missing
SM10_EA.ri.numeric32 unique values
0 missing
X4vnumeric35 unique values
0 missing
MATS6snumeric34 unique values
0 missing
AMWnumeric30 unique values
0 missing
SM11_EA.ri.numeric32 unique values
0 missing
SM12_EA.ri.numeric32 unique values
0 missing
SM13_EA.ri.numeric33 unique values
0 missing
SM14_EA.ri.numeric33 unique values
0 missing
SM15_EA.ri.numeric33 unique values
0 missing
MATS2enumeric31 unique values
0 missing
Eta_sh_xnumeric24 unique values
0 missing
PW4numeric24 unique values
0 missing
MATS3snumeric31 unique values
0 missing
GATS4mnumeric34 unique values
0 missing
H.numeric27 unique values
0 missing
Mvnumeric28 unique values
0 missing
Psi_e_Anumeric30 unique values
0 missing
Psi_i_Anumeric30 unique values
0 missing
CATS2D_04_LLnumeric16 unique values
0 missing
Eig01_AEA.ed.numeric21 unique values
0 missing
Eig01_EAnumeric24 unique values
0 missing
Eig01_EA.ed.numeric24 unique values
0 missing
MATS6vnumeric33 unique values
0 missing
SM09_AEA.bo.numeric24 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
39
Number of instances (rows) of the dataset.
NumberOfFeatures
172
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
171
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
4.41
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
3.86
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
-0.61
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.59
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
2.19
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
0.02
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.28
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.42
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
38.62
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.15
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
167.3
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
16.58
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
99.42
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
4.67
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-5.76
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.58
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
6.2
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.33
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
48.57
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.37
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.99
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
0.74
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
8.79
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
8.44
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-2.73
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
0.2
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-CHEMBL2633
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2633
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2633
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2633
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2633
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2633
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2633
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2633
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2633
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2633
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2633
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2633
0 runs - estimation_procedure: 50 times Clustering
Define a new task