Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2204

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2204

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: CHEMBL2204 (TID: 11064), and it has 14 rows and 225 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.

227 features

pXC50 (target)numeric12 unique values
0 missing
molecule_id (row identifier)nominal14 unique values
0 missing
AMRnumeric13 unique values
0 missing
AMWnumeric13 unique values
0 missing
ATS1enumeric12 unique values
0 missing
ATS1inumeric12 unique values
0 missing
ATS1mnumeric11 unique values
0 missing
ATS1pnumeric12 unique values
0 missing
ATS1vnumeric12 unique values
0 missing
ATS2enumeric13 unique values
0 missing
ATS2inumeric13 unique values
0 missing
ATS2mnumeric11 unique values
0 missing
ATS2pnumeric12 unique values
0 missing
ATS2vnumeric12 unique values
0 missing
ATS3enumeric12 unique values
0 missing
ATS3inumeric12 unique values
0 missing
ATS3mnumeric12 unique values
0 missing
ATS3pnumeric13 unique values
0 missing
ATS3vnumeric13 unique values
0 missing
ATS4pnumeric12 unique values
0 missing
ATS4vnumeric12 unique values
0 missing
ATS5mnumeric13 unique values
0 missing
ATS5pnumeric13 unique values
0 missing
ATS5vnumeric13 unique values
0 missing
ATS6mnumeric14 unique values
0 missing
ATS6snumeric14 unique values
0 missing
ATS6vnumeric14 unique values
0 missing
ATS7mnumeric13 unique values
0 missing
ATS8enumeric14 unique values
0 missing
ATS8inumeric14 unique values
0 missing
ATS8mnumeric13 unique values
0 missing
ATS8pnumeric14 unique values
0 missing
ATS8snumeric13 unique values
0 missing
ATS8vnumeric13 unique values
0 missing
ATSC1inumeric13 unique values
0 missing
ATSC1mnumeric13 unique values
0 missing
ATSC1pnumeric13 unique values
0 missing
ATSC1vnumeric13 unique values
0 missing
ATSC2pnumeric13 unique values
0 missing
ATSC2vnumeric13 unique values
0 missing
ATSC3mnumeric13 unique values
0 missing
ATSC3pnumeric13 unique values
0 missing
ATSC3vnumeric13 unique values
0 missing
ATSC5enumeric13 unique values
0 missing
ATSC6enumeric14 unique values
0 missing
ATSC6pnumeric14 unique values
0 missing
ATSC7enumeric14 unique values
0 missing
ATSC7mnumeric14 unique values
0 missing
ATSC7pnumeric14 unique values
0 missing
ATSC8inumeric14 unique values
0 missing
ATSC8mnumeric14 unique values
0 missing
ATSC8pnumeric14 unique values
0 missing
ATSC8snumeric14 unique values
0 missing
BIC0numeric6 unique values
0 missing
BIC1numeric10 unique values
0 missing
C.002numeric9 unique values
0 missing
C.006numeric5 unique values
0 missing
CATS2D_04_DLnumeric7 unique values
0 missing
CATS2D_05_ALnumeric7 unique values
0 missing
CATS2D_06_DLnumeric7 unique values
0 missing
CATS2D_06_LLnumeric10 unique values
0 missing
CATS2D_07_LLnumeric8 unique values
0 missing
CATS2D_08_DAnumeric9 unique values
0 missing
CATS2D_08_LLnumeric11 unique values
0 missing
Chi0_AEA.bo.numeric12 unique values
0 missing
Chi0_AEA.dm.numeric12 unique values
0 missing
Chi0_AEA.ed.numeric12 unique values
0 missing
Chi0_AEA.ri.numeric12 unique values
0 missing
Chi0_EAnumeric12 unique values
0 missing
Chi0_EA.dm.numeric11 unique values
0 missing
Chi0_EA.ed.numeric12 unique values
0 missing
Chi0_EA.ri.numeric13 unique values
0 missing
Chi1_AEA.bo.numeric12 unique values
0 missing
Chi1_AEA.dm.numeric12 unique values
0 missing
Chi1_AEA.ed.numeric12 unique values
0 missing
Chi1_AEA.ri.numeric12 unique values
0 missing
Chi1_EAnumeric12 unique values
0 missing
Chi1_EA.dm.numeric11 unique values
0 missing
Chi1_EA.ed.numeric12 unique values
0 missing
Chi1_EA.ri.numeric13 unique values
0 missing
CIC0numeric13 unique values
0 missing
CIC1numeric13 unique values
0 missing
CIDnumeric11 unique values
0 missing
D.Dtr06numeric14 unique values
0 missing
DELSnumeric14 unique values
0 missing
Eig03_EA.bo.numeric8 unique values
0 missing
Eig04_AEA.bo.numeric5 unique values
0 missing
Eig04_EAnumeric4 unique values
0 missing
Eig09_EA.bo.numeric7 unique values
0 missing
Eig11_EA.bo.numeric9 unique values
0 missing
Eig12_EA.bo.numeric9 unique values
0 missing
Eig13_EA.bo.numeric10 unique values
0 missing
Eta_alphanumeric9 unique values
0 missing
Eta_C_Anumeric13 unique values
0 missing
Eta_Fnumeric14 unique values
0 missing
GATS1inumeric11 unique values
0 missing
GATS3enumeric13 unique values
0 missing
GATS3snumeric12 unique values
0 missing
GATS6enumeric14 unique values
0 missing
GATS6inumeric11 unique values
0 missing
GATS6mnumeric13 unique values
0 missing
GATS6snumeric13 unique values
0 missing
GGI4numeric7 unique values
0 missing
GGI7numeric12 unique values
0 missing
H.046numeric8 unique values
0 missing
HDcpxnumeric6 unique values
0 missing
IC1numeric13 unique values
0 missing
ISIZnumeric11 unique values
0 missing
IVDMnumeric11 unique values
0 missing
MATS1pnumeric10 unique values
0 missing
MATS1vnumeric6 unique values
0 missing
MATS3mnumeric10 unique values
0 missing
MATS3vnumeric9 unique values
0 missing
MATS5mnumeric10 unique values
0 missing
MATS6enumeric12 unique values
0 missing
MATS7mnumeric13 unique values
0 missing
MDDDnumeric14 unique values
0 missing
MPC01numeric7 unique values
0 missing
MWC01numeric7 unique values
0 missing
MWC02numeric8 unique values
0 missing
NaaNHnumeric2 unique values
0 missing
nATnumeric11 unique values
0 missing
nBOnumeric7 unique values
0 missing
nBTnumeric11 unique values
0 missing
nCsnumeric8 unique values
0 missing
nHnumeric10 unique values
0 missing
nRCONHRnumeric5 unique values
0 missing
NssNHnumeric4 unique values
0 missing
ON0Vnumeric13 unique values
0 missing
ON1Vnumeric13 unique values
0 missing
Polnumeric9 unique values
0 missing
Psi_e_0numeric14 unique values
0 missing
Psi_i_1numeric13 unique values
0 missing
P_VSA_e_1numeric9 unique values
0 missing
P_VSA_i_2numeric13 unique values
0 missing
P_VSA_i_3numeric12 unique values
0 missing
P_VSA_LogP_5numeric5 unique values
0 missing
P_VSA_m_1numeric9 unique values
0 missing
P_VSA_m_2numeric13 unique values
0 missing
P_VSA_MR_1numeric10 unique values
0 missing
P_VSA_p_1numeric9 unique values
0 missing
P_VSA_s_2numeric9 unique values
0 missing
P_VSA_s_5numeric4 unique values
0 missing
P_VSA_v_1numeric9 unique values
0 missing
RDSQnumeric14 unique values
0 missing
SaaNHnumeric12 unique values
0 missing
SdOnumeric14 unique values
0 missing
Senumeric13 unique values
0 missing
Sinumeric13 unique values
0 missing
SIC0numeric5 unique values
0 missing
SIC1numeric11 unique values
0 missing
SM02_EA.ri.numeric11 unique values
0 missing
SM03_EA.bo.numeric9 unique values
0 missing
SM12_AEA.bo.numeric4 unique values
0 missing
SM13_AEA.ri.numeric8 unique values
0 missing
Spnumeric13 unique values
0 missing
SpAD_AEA.bo.numeric13 unique values
0 missing
SpAD_AEA.ed.numeric14 unique values
0 missing
SpAD_AEA.ri.numeric14 unique values
0 missing
SpAD_EAnumeric14 unique values
0 missing
SpAD_EA.ri.numeric14 unique values
0 missing
SpMAD_AEA.dm.numeric11 unique values
0 missing
SpMAD_AEA.ed.numeric10 unique values
0 missing
SpMax1_Bh.i.numeric10 unique values
0 missing
SpMax3_Bh.v.numeric6 unique values
0 missing
SpMax4_Bh.m.numeric7 unique values
0 missing
SpMax5_Bh.m.numeric8 unique values
0 missing
SpMaxA_AEA.ed.numeric2 unique values
0 missing
SpMaxA_AEA.ri.numeric2 unique values
0 missing
SpMaxA_EA.ed.numeric3 unique values
0 missing
SpMin2_Bh.s.numeric5 unique values
0 missing
SpMin3_Bh.s.numeric7 unique values
0 missing
SpMin5_Bh.m.numeric4 unique values
0 missing
SpMin6_Bh.m.numeric2 unique values
0 missing
SpMin6_Bh.s.numeric8 unique values
0 missing
SpMin7_Bh.s.numeric5 unique values
0 missing
SRW02numeric7 unique values
0 missing
SRW04numeric9 unique values
0 missing
SssCH2numeric14 unique values
0 missing
SssNHnumeric14 unique values
0 missing
SsssNnumeric14 unique values
0 missing
Svnumeric13 unique values
0 missing
TIC3numeric14 unique values
0 missing
TIC4numeric14 unique values
0 missing
TIC5numeric14 unique values
0 missing
X1numeric12 unique values
0 missing
X1Kupnumeric13 unique values
0 missing
X1MulPernumeric13 unique values
0 missing
X1Pernumeric12 unique values
0 missing
X1solnumeric13 unique values
0 missing
X1vnumeric13 unique values
0 missing
X2solnumeric13 unique values
0 missing
X2vnumeric13 unique values
0 missing
XMODnumeric13 unique values
0 missing
Xunumeric12 unique values
0 missing
ZM1numeric8 unique values
0 missing
ZM1Madnumeric12 unique values
0 missing
ZM1Pernumeric13 unique values
0 missing
ZM2Kupnumeric13 unique values
0 missing
ATS5snumeric12 unique values
0 missing
ATS7snumeric12 unique values
0 missing
ATS4enumeric13 unique values
0 missing
ATS4inumeric12 unique values
0 missing
ATS4mnumeric12 unique values
0 missing
ATS5enumeric13 unique values
0 missing
ATS5inumeric13 unique values
0 missing
ATS6enumeric13 unique values
0 missing
ATS6inumeric12 unique values
0 missing
ATS6pnumeric13 unique values
0 missing
ATS7enumeric13 unique values
0 missing
ATS7inumeric14 unique values
0 missing
ATS7pnumeric14 unique values
0 missing
ATS7vnumeric14 unique values
0 missing
ATSC4vnumeric13 unique values
0 missing
ATSC6mnumeric14 unique values
0 missing
ATSC7vnumeric14 unique values
0 missing
BIC2numeric12 unique values
0 missing
CIC2numeric13 unique values
0 missing
GATS7pnumeric13 unique values
0 missing
Psi_e_1numeric14 unique values
0 missing
SIC2numeric12 unique values
0 missing
Chi0_EA.bo.numeric12 unique values
0 missing
Dznumeric12 unique values
0 missing
Eta_betanumeric11 unique values
0 missing
Eta_epsinumeric13 unique values
0 missing
IDMnumeric11 unique values
0 missing
MATS5vnumeric9 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
14
Number of instances (rows) of the dataset.
NumberOfFeatures
227
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
226
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
5.92
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-14.84
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
2.45
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
4861.78
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
145.96
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
99.56
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
-2.09
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.44
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
-0.09
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
2.28
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3StdDevOfNumericAtts
3.66
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
1605.61
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.13
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
5.49
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
0.64
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
315.03
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.42
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.84
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.02
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
16.21
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.42
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
-0.66
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
10.59
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
14.39
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
-0.7
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.61
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.23
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-CHEMBL2204
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2204
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2204
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2204
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2204
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2204
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2204
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2204
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2204
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2204
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2204
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2204
0 runs - estimation_procedure: 50 times Clustering
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