Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2547

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2547

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: CHEMBL2547 (TID: 12839), and it has 14 rows and 307 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.

309 features

pXC50 (target)numeric14 unique values
0 missing
molecule_id (row identifier)nominal14 unique values
0 missing
piPC04numeric14 unique values
0 missing
ARRnumeric8 unique values
0 missing
piPC05numeric14 unique values
0 missing
ATS1mnumeric12 unique values
0 missing
GATS4mnumeric13 unique values
0 missing
ATS1pnumeric12 unique values
0 missing
MATS4mnumeric13 unique values
0 missing
ATS1vnumeric12 unique values
0 missing
PCRnumeric14 unique values
0 missing
ATS2enumeric11 unique values
0 missing
SaaaCnumeric14 unique values
0 missing
ATS2mnumeric12 unique values
0 missing
GATS4pnumeric13 unique values
0 missing
ATS2pnumeric12 unique values
0 missing
GATS4vnumeric13 unique values
0 missing
ATS2snumeric13 unique values
0 missing
MATS4vnumeric12 unique values
0 missing
ATS2vnumeric12 unique values
0 missing
SM04_EA.bo.numeric12 unique values
0 missing
ATS3enumeric10 unique values
0 missing
SpMin7_Bh.i.numeric13 unique values
0 missing
ATS3inumeric11 unique values
0 missing
Eta_F_Anumeric14 unique values
0 missing
ATS3mnumeric12 unique values
0 missing
GATS4snumeric14 unique values
0 missing
ATS3pnumeric12 unique values
0 missing
ALOGPnumeric12 unique values
0 missing
ATS3snumeric14 unique values
0 missing
ALOGP2numeric12 unique values
0 missing
ATS3vnumeric12 unique values
0 missing
AMRnumeric12 unique values
0 missing
ATS4enumeric12 unique values
0 missing
ATS1enumeric12 unique values
0 missing
ATS4inumeric12 unique values
0 missing
ATS1inumeric12 unique values
0 missing
ATS4mnumeric13 unique values
0 missing
ATS1snumeric12 unique values
0 missing
ATS4pnumeric14 unique values
0 missing
ATS2inumeric12 unique values
0 missing
ATS4snumeric14 unique values
0 missing
ATSC1enumeric9 unique values
0 missing
ATS4vnumeric14 unique values
0 missing
ATSC1inumeric12 unique values
0 missing
ATS5enumeric14 unique values
0 missing
ATSC1mnumeric12 unique values
0 missing
ATS5inumeric14 unique values
0 missing
ATSC1pnumeric12 unique values
0 missing
ATS5mnumeric14 unique values
0 missing
ATSC1vnumeric12 unique values
0 missing
ATS5pnumeric13 unique values
0 missing
ATSC2enumeric12 unique values
0 missing
ATS5snumeric14 unique values
0 missing
ATSC2inumeric10 unique values
0 missing
ATS5vnumeric14 unique values
0 missing
ATSC2mnumeric12 unique values
0 missing
ATS6enumeric14 unique values
0 missing
ATSC2pnumeric12 unique values
0 missing
ATS6inumeric14 unique values
0 missing
ATSC2snumeric14 unique values
0 missing
ATS6mnumeric14 unique values
0 missing
ATSC2vnumeric12 unique values
0 missing
ATS6pnumeric14 unique values
0 missing
ATSC3enumeric12 unique values
0 missing
ATS6snumeric14 unique values
0 missing
ATSC3snumeric14 unique values
0 missing
ATS6vnumeric14 unique values
0 missing
ATSC6snumeric14 unique values
0 missing
ATS7enumeric14 unique values
0 missing
ATSC7snumeric14 unique values
0 missing
ATS7inumeric14 unique values
0 missing
BACnumeric3 unique values
0 missing
ATS7mnumeric14 unique values
0 missing
C.002numeric6 unique values
0 missing
ATS7pnumeric14 unique values
0 missing
C.006numeric3 unique values
0 missing
ATS7snumeric14 unique values
0 missing
CATS2D_01_LLnumeric7 unique values
0 missing
ATS7vnumeric14 unique values
0 missing
CATS2D_02_DLnumeric3 unique values
0 missing
ATS8enumeric14 unique values
0 missing
CATS2D_02_LLnumeric9 unique values
0 missing
ATS8inumeric14 unique values
0 missing
CATS2D_03_DLnumeric3 unique values
0 missing
ATS8mnumeric14 unique values
0 missing
CATS2D_04_DLnumeric3 unique values
0 missing
ATS8pnumeric14 unique values
0 missing
CATS2D_04_LLnumeric6 unique values
0 missing
ATS8snumeric13 unique values
0 missing
CATS2D_04_PLnumeric2 unique values
0 missing
ATS8vnumeric14 unique values
0 missing
CATS2D_05_DLnumeric3 unique values
0 missing
ATSC3inumeric12 unique values
0 missing
CATS2D_05_LLnumeric7 unique values
0 missing
ATSC3mnumeric12 unique values
0 missing
CATS2D_06_DLnumeric3 unique values
0 missing
ATSC3pnumeric12 unique values
0 missing
CATS2D_07_DLnumeric3 unique values
0 missing
ATSC3vnumeric12 unique values
0 missing
CATS2D_07_LLnumeric12 unique values
0 missing
ATSC4enumeric12 unique values
0 missing
CATS2D_08_DLnumeric3 unique values
0 missing
ATSC4inumeric13 unique values
0 missing
CATS2D_08_LLnumeric9 unique values
0 missing
ATSC4mnumeric14 unique values
0 missing
ATSC4pnumeric14 unique values
0 missing
ATSC4snumeric14 unique values
0 missing
ATSC4vnumeric13 unique values
0 missing
ATSC5enumeric14 unique values
0 missing
ATSC5inumeric14 unique values
0 missing
ATSC5mnumeric14 unique values
0 missing
ATSC5pnumeric14 unique values
0 missing
ATSC5snumeric14 unique values
0 missing
ATSC5vnumeric14 unique values
0 missing
ATSC6enumeric13 unique values
0 missing
ATSC6inumeric14 unique values
0 missing
ATSC6mnumeric14 unique values
0 missing
ATSC6pnumeric14 unique values
0 missing
ATSC6vnumeric14 unique values
0 missing
ATSC7enumeric14 unique values
0 missing
ATSC7inumeric14 unique values
0 missing
ATSC7mnumeric14 unique values
0 missing
ATSC7pnumeric14 unique values
0 missing
ATSC7vnumeric14 unique values
0 missing
ATSC8enumeric14 unique values
0 missing
ATSC8inumeric14 unique values
0 missing
ATSC8mnumeric14 unique values
0 missing
ATSC8pnumeric14 unique values
0 missing
ATSC8snumeric14 unique values
0 missing
ATSC8vnumeric14 unique values
0 missing
BBInumeric9 unique values
0 missing
BIDnumeric8 unique values
0 missing
CATS2D_06_LLnumeric9 unique values
0 missing
CATS2D_09_LLnumeric10 unique values
0 missing
Chi0_EA.bo.numeric12 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.bo.numeric14 unique values
0 missing
Chi1_EA.ri.numeric12 unique values
0 missing
CIDnumeric10 unique values
0 missing
DBInumeric7 unique values
0 missing
D.Dtr10numeric12 unique values
0 missing
DECCnumeric12 unique values
0 missing
DELSnumeric14 unique values
0 missing
Eig09_AEA.ri.numeric8 unique values
0 missing
Eig09_EAnumeric8 unique values
0 missing
Eig09_EA.ri.numeric10 unique values
0 missing
Eig10_AEA.dm.numeric13 unique values
0 missing
Eig10_AEA.ri.numeric11 unique values
0 missing
Eig10_EAnumeric10 unique values
0 missing
Eig10_EA.ri.numeric10 unique values
0 missing
Eig11_AEA.ri.numeric9 unique values
0 missing
Eig11_EAnumeric9 unique values
0 missing
Eig11_EA.ri.numeric10 unique values
0 missing
Eig12_AEA.dm.numeric8 unique values
0 missing
Eig12_AEA.ed.numeric12 unique values
0 missing
Eig12_EAnumeric9 unique values
0 missing
Eig12_EA.ed.numeric10 unique values
0 missing
Eig13_AEA.bo.numeric9 unique values
0 missing
Eig13_AEA.dm.numeric11 unique values
0 missing
Eig13_AEA.ed.numeric8 unique values
0 missing
Eig13_AEA.ri.numeric9 unique values
0 missing
Eig13_EAnumeric9 unique values
0 missing
Eig13_EA.ed.numeric9 unique values
0 missing
Eig13_EA.ri.numeric9 unique values
0 missing
Eig15_AEA.bo.numeric11 unique values
0 missing
Eig15_AEA.dm.numeric10 unique values
0 missing
Eig15_AEA.ed.numeric7 unique values
0 missing
Eig15_AEA.ri.numeric8 unique values
0 missing
Eig15_EAnumeric8 unique values
0 missing
Eig15_EA.bo.numeric10 unique values
0 missing
Eig15_EA.ed.numeric9 unique values
0 missing
Eig15_EA.ri.numeric7 unique values
0 missing
Eta_betanumeric10 unique values
0 missing
Eta_betaSnumeric8 unique values
0 missing
Eta_Cnumeric14 unique values
0 missing
Eta_Fnumeric14 unique values
0 missing
Eta_Lnumeric12 unique values
0 missing
GATS4inumeric13 unique values
0 missing
GATS6snumeric14 unique values
0 missing
GATS7enumeric14 unique values
0 missing
HDcpxnumeric9 unique values
0 missing
HNarnumeric10 unique values
0 missing
ICRnumeric12 unique values
0 missing
IDDMnumeric12 unique values
0 missing
IDMnumeric12 unique values
0 missing
MATS4enumeric14 unique values
0 missing
MATS6enumeric13 unique values
0 missing
MATS8enumeric12 unique values
0 missing
MCDnumeric7 unique values
0 missing
MDDDnumeric12 unique values
0 missing
MPC01numeric8 unique values
0 missing
MPC02numeric9 unique values
0 missing
MPC03numeric7 unique values
0 missing
MWC01numeric8 unique values
0 missing
MWC02numeric10 unique values
0 missing
MWC03numeric10 unique values
0 missing
MWC04numeric12 unique values
0 missing
MWC05numeric12 unique values
0 missing
nBOnumeric8 unique values
0 missing
nCIRnumeric5 unique values
0 missing
nCrsnumeric5 unique values
0 missing
NNRSnumeric5 unique values
0 missing
NRSnumeric3 unique values
0 missing
piIDnumeric13 unique values
0 missing
piPC01numeric10 unique values
0 missing
piPC02numeric12 unique values
0 missing
PJI2numeric9 unique values
0 missing
Polnumeric8 unique values
0 missing
Psi_e_0numeric13 unique values
0 missing
Psi_e_1numeric13 unique values
0 missing
Psi_e_Anumeric11 unique values
0 missing
Psi_i_0numeric12 unique values
0 missing
Psi_i_1numeric12 unique values
0 missing
Psi_i_Anumeric11 unique values
0 missing
P_VSA_s_3numeric10 unique values
0 missing
RBFnumeric8 unique values
0 missing
RBNnumeric6 unique values
0 missing
Rbridnumeric7 unique values
0 missing
RCInumeric8 unique values
0 missing
RDSQnumeric12 unique values
0 missing
RFDnumeric8 unique values
0 missing
SaasNnumeric14 unique values
0 missing
SCBOnumeric10 unique values
0 missing
SM02_AEA.bo.numeric12 unique values
0 missing
SM02_AEA.ed.numeric10 unique values
0 missing
SM02_EAnumeric9 unique values
0 missing
SM02_EA.bo.numeric12 unique values
0 missing
SM02_EA.ri.numeric10 unique values
0 missing
SM03_AEA.bo.numeric12 unique values
0 missing
SM03_AEA.dm.numeric8 unique values
0 missing
SM04_AEA.bo.numeric11 unique values
0 missing
SM04_AEA.dm.numeric10 unique values
0 missing
SM04_EAnumeric10 unique values
0 missing
SM04_EA.ri.numeric10 unique values
0 missing
SM05_AEA.dm.numeric9 unique values
0 missing
SM06_AEA.dm.numeric9 unique values
0 missing
SM07_AEA.dm.numeric9 unique values
0 missing
SM07_AEA.ri.numeric10 unique values
0 missing
SM08_AEA.ri.numeric9 unique values
0 missing
SM09_AEA.dm.numeric8 unique values
0 missing
SM10_AEA.ri.numeric9 unique values
0 missing
SNarnumeric10 unique values
0 missing
SpAD_AEA.bo.numeric14 unique values
0 missing
SpAD_AEA.dm.numeric14 unique values
0 missing
SpAD_AEA.ed.numeric12 unique values
0 missing
SpAD_AEA.ri.numeric12 unique values
0 missing
SpAD_EAnumeric12 unique values
0 missing
SpAD_EA.bo.numeric14 unique values
0 missing
SpAD_EA.ed.numeric12 unique values
0 missing
SpAD_EA.ri.numeric12 unique values
0 missing
SpDiam_AEA.ed.numeric6 unique values
0 missing
SpMax5_Bh.v.numeric9 unique values
0 missing
SpMax7_Bh.e.numeric14 unique values
0 missing
SpMax7_Bh.m.numeric14 unique values
0 missing
SpMax7_Bh.p.numeric13 unique values
0 missing
SpMax7_Bh.v.numeric14 unique values
0 missing
SpMaxA_AEA.bo.numeric8 unique values
0 missing
SpMaxA_AEA.ed.numeric10 unique values
0 missing
SpMaxA_AEA.ri.numeric8 unique values
0 missing
SpMaxA_EAnumeric9 unique values
0 missing
SpMaxA_EA.bo.numeric8 unique values
0 missing
SpMaxA_EA.ed.numeric10 unique values
0 missing
SpMin4_Bh.v.numeric12 unique values
0 missing
SpMin5_Bh.s.numeric14 unique values
0 missing
SRW02numeric8 unique values
0 missing
SRW04numeric10 unique values
0 missing
SRW06numeric10 unique values
0 missing
SRW08numeric11 unique values
0 missing
SssNHnumeric8 unique values
0 missing
TIC1numeric12 unique values
0 missing
TIC2numeric14 unique values
0 missing
TIC3numeric14 unique values
0 missing
TPCnumeric11 unique values
0 missing
TRSnumeric8 unique values
0 missing
Wapnumeric11 unique values
0 missing
X1Kupnumeric12 unique values
0 missing
X1MulPernumeric13 unique values
0 missing
X1Pernumeric14 unique values
0 missing
X1vnumeric12 unique values
0 missing
X2numeric12 unique values
0 missing
X2solnumeric12 unique values
0 missing
X2vnumeric14 unique values
0 missing
X3numeric12 unique values
0 missing
X3solnumeric12 unique values
0 missing
X3vnumeric14 unique values
0 missing
X4numeric12 unique values
0 missing
X4solnumeric12 unique values
0 missing
X4vnumeric14 unique values
0 missing
X5numeric12 unique values
0 missing
X5solnumeric12 unique values
0 missing
X5vnumeric14 unique values
0 missing
Xtnumeric8 unique values
0 missing
ZM1numeric10 unique values
0 missing
ZM1Kupnumeric10 unique values
0 missing
ZM1Madnumeric10 unique values
0 missing
ZM1MulPernumeric14 unique values
0 missing
ZM1Pernumeric14 unique values
0 missing
ZM1Vnumeric10 unique values
0 missing
ZM2numeric10 unique values
0 missing
ZM2Kupnumeric10 unique values
0 missing
ZM2Madnumeric10 unique values
0 missing
ZM2MulPernumeric14 unique values
0 missing
ZM2Pernumeric14 unique values
0 missing
ZM2Vnumeric10 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
14
Number of instances (rows) of the dataset.
NumberOfFeatures
309
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
308
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
2.61
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
-1.17
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
1830.96
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.18
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.12
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.61
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
-1.98
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
22.07
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.06
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
5.32
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
1702.56
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
-0.04
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-2.36
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.31
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
12.13
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.07
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
552969.07
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
-1.12
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
99.68
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
23.46
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.72
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.32
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.39
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
0.08
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
522877.47
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-2.1
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
4.19
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-CHEMBL2547
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2547
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2547
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2547
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2547
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2547
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2547
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2547
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2547
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2547
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2547
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2547
0 runs - estimation_procedure: 50 times Clustering
Define a new task