Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250407

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250407

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: CHEMBL1250407 (TID: 103521), and it has 13 rows and 314 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.

316 features

pXC50 (target)numeric8 unique values
0 missing
molecule_id (row identifier)nominal13 unique values
0 missing
ATSC8inumeric12 unique values
0 missing
ATS4enumeric13 unique values
0 missing
ATSC8mnumeric13 unique values
0 missing
ATS4inumeric12 unique values
0 missing
ATSC8pnumeric12 unique values
0 missing
ATS6inumeric13 unique values
0 missing
ATSC8snumeric13 unique values
0 missing
ATSC3inumeric12 unique values
0 missing
ATSC8vnumeric13 unique values
0 missing
ATSC5inumeric13 unique values
0 missing
BACnumeric6 unique values
0 missing
DLS_consnumeric8 unique values
0 missing
BIC1numeric9 unique values
0 missing
Eig04_EA.ri.numeric11 unique values
0 missing
BIC2numeric9 unique values
0 missing
GATS1mnumeric11 unique values
0 missing
BIC3numeric9 unique values
0 missing
MATS2mnumeric12 unique values
0 missing
BIC4numeric8 unique values
0 missing
MATS3pnumeric13 unique values
0 missing
BIC5numeric8 unique values
0 missing
MATS4enumeric13 unique values
0 missing
BIDnumeric4 unique values
0 missing
MATS4inumeric13 unique values
0 missing
BLInumeric11 unique values
0 missing
MATS8snumeric13 unique values
0 missing
BLTA96numeric12 unique values
0 missing
P_VSA_LogP_5numeric7 unique values
0 missing
BLTD48numeric12 unique values
0 missing
SM03_EA.ri.numeric7 unique values
0 missing
BLTF96numeric12 unique values
0 missing
SM04_EA.ri.numeric12 unique values
0 missing
C.001numeric3 unique values
0 missing
SM05_EA.ri.numeric10 unique values
0 missing
C.002numeric4 unique values
0 missing
SM06_EA.ri.numeric12 unique values
0 missing
C.005numeric2 unique values
0 missing
SM07_EA.ri.numeric10 unique values
0 missing
C.006numeric3 unique values
0 missing
SM08_EA.ri.numeric10 unique values
0 missing
C.016numeric2 unique values
0 missing
SM09_EA.ri.numeric10 unique values
0 missing
C.024numeric3 unique values
0 missing
SpMax1_Bh.i.numeric9 unique values
0 missing
C.025numeric3 unique values
0 missing
SpMax1_Bh.m.numeric7 unique values
0 missing
C.026numeric3 unique values
0 missing
SpMax4_Bh.i.numeric9 unique values
0 missing
C.040numeric2 unique values
0 missing
SpMax8_Bh.m.numeric13 unique values
0 missing
CATS2D_01_LLnumeric4 unique values
0 missing
SpMaxA_EA.ri.numeric6 unique values
0 missing
CATS2D_02_ALnumeric4 unique values
0 missing
SpMin1_Bh.v.numeric12 unique values
0 missing
CATS2D_02_DAnumeric2 unique values
0 missing
SpMin2_Bh.m.numeric12 unique values
0 missing
CATS2D_02_LLnumeric5 unique values
0 missing
SpMin3_Bh.p.numeric9 unique values
0 missing
CATS2D_03_AAnumeric3 unique values
0 missing
X1solnumeric10 unique values
0 missing
CATS2D_03_ALnumeric6 unique values
0 missing
Chi0_EA.dm.numeric12 unique values
0 missing
CATS2D_03_DAnumeric2 unique values
0 missing
CIC0numeric11 unique values
0 missing
CATS2D_03_LLnumeric5 unique values
0 missing
Eig13_AEA.dm.numeric7 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
Eig14_AEA.dm.numeric7 unique values
0 missing
CATS2D_04_ALnumeric7 unique values
0 missing
Eig15_EAnumeric9 unique values
0 missing
CATS2D_04_LLnumeric5 unique values
0 missing
Eig15_EA.bo.numeric8 unique values
0 missing
CATS2D_05_AAnumeric4 unique values
0 missing
Eig15_EA.ed.numeric9 unique values
0 missing
CATS2D_05_ALnumeric5 unique values
0 missing
nCnumeric4 unique values
0 missing
CATS2D_05_DAnumeric2 unique values
0 missing
piIDnumeric10 unique values
0 missing
CATS2D_05_DLnumeric2 unique values
0 missing
SM02_AEA.bo.numeric8 unique values
0 missing
CATS2D_05_LLnumeric3 unique values
0 missing
SM02_EA.ri.numeric10 unique values
0 missing
CATS2D_06_AAnumeric4 unique values
0 missing
SM09_AEA.dm.numeric9 unique values
0 missing
CATS2D_06_ALnumeric5 unique values
0 missing
SM10_AEA.ri.numeric9 unique values
0 missing
CATS2D_06_DLnumeric2 unique values
0 missing
SpAD_AEA.bo.numeric10 unique values
0 missing
CATS2D_06_LLnumeric4 unique values
0 missing
SpAD_AEA.dm.numeric13 unique values
0 missing
CATS2D_07_AAnumeric2 unique values
0 missing
SpAD_EA.bo.numeric10 unique values
0 missing
CATS2D_07_ALnumeric5 unique values
0 missing
SpAD_EA.ri.numeric12 unique values
0 missing
CATS2D_07_DLnumeric2 unique values
0 missing
SpMax4_Bh.e.numeric10 unique values
0 missing
CATS2D_07_LLnumeric4 unique values
0 missing
SpMax5_Bh.e.numeric9 unique values
0 missing
CATS2D_08_AAnumeric3 unique values
0 missing
SpMax7_Bh.i.numeric12 unique values
0 missing
CATS2D_08_ALnumeric5 unique values
0 missing
SpMax7_Bh.v.numeric12 unique values
0 missing
CATS2D_08_DLnumeric2 unique values
0 missing
SpMax8_Bh.e.numeric11 unique values
0 missing
CATS2D_08_LLnumeric4 unique values
0 missing
SpMax8_Bh.i.numeric11 unique values
0 missing
CATS2D_09_AAnumeric2 unique values
0 missing
SpMax8_Bh.p.numeric12 unique values
0 missing
CATS2D_09_ALnumeric7 unique values
0 missing
SpMax8_Bh.v.numeric13 unique values
0 missing
CATS2D_09_DLnumeric2 unique values
0 missing
SpMin4_Bh.i.numeric12 unique values
0 missing
CATS2D_09_LLnumeric3 unique values
0 missing
SpMin8_Bh.i.numeric11 unique values
0 missing
CENTnumeric9 unique values
0 missing
TIC1numeric11 unique values
0 missing
Chi0_AEA.bo.numeric8 unique values
0 missing
TIC2numeric12 unique values
0 missing
Wapnumeric8 unique values
0 missing
X1Kupnumeric12 unique values
0 missing
X1Pernumeric11 unique values
0 missing
ATSC1mnumeric12 unique values
0 missing
ATSC1vnumeric12 unique values
0 missing
SssOnumeric8 unique values
0 missing
AMRnumeric12 unique values
0 missing
ATSC7inumeric13 unique values
0 missing
Eig07_EA.ri.numeric10 unique values
0 missing
Spnumeric12 unique values
0 missing
SpAD_AEA.ri.numeric12 unique values
0 missing
VvdwMGnumeric12 unique values
0 missing
Vxnumeric12 unique values
0 missing
X0vnumeric12 unique values
0 missing
MATS2vnumeric12 unique values
0 missing
MATS4snumeric12 unique values
0 missing
MATS2pnumeric12 unique values
0 missing
ATSC7mnumeric13 unique values
0 missing
GATS1inumeric11 unique values
0 missing
GATS1snumeric12 unique values
0 missing
GATS2snumeric13 unique values
0 missing
MATS1inumeric11 unique values
0 missing
ATS5inumeric12 unique values
0 missing
ATSC2mnumeric12 unique values
0 missing
Eig06_AEA.bo.numeric10 unique values
0 missing
Eta_betanumeric8 unique values
0 missing
H.numeric10 unique values
0 missing
MAXDNnumeric13 unique values
0 missing
P_VSA_e_1numeric7 unique values
0 missing
P_VSA_LogP_7numeric7 unique values
0 missing
P_VSA_m_1numeric7 unique values
0 missing
P_VSA_s_2numeric7 unique values
0 missing
P_VSA_v_1numeric7 unique values
0 missing
SddssSnumeric13 unique values
0 missing
SIC0numeric11 unique values
0 missing
ATS1enumeric12 unique values
0 missing
ATS1inumeric12 unique values
0 missing
ATS1pnumeric12 unique values
0 missing
ATS2vnumeric12 unique values
0 missing
ATS4vnumeric13 unique values
0 missing
ATS5enumeric13 unique values
0 missing
ATS7enumeric13 unique values
0 missing
ATSC6pnumeric13 unique values
0 missing
ATSC6vnumeric13 unique values
0 missing
ATSC8enumeric13 unique values
0 missing
BBInumeric6 unique values
0 missing
BIC0numeric11 unique values
0 missing
C.numeric10 unique values
0 missing
Chi0_EA.ri.numeric12 unique values
0 missing
Chi1_EA.dm.numeric12 unique values
0 missing
CIC1numeric11 unique values
0 missing
Eig06_AEA.ri.numeric12 unique values
0 missing
Eig06_EAnumeric9 unique values
0 missing
Eig06_EA.bo.numeric9 unique values
0 missing
Eig06_EA.ri.numeric11 unique values
0 missing
Eig10_AEA.ed.numeric9 unique values
0 missing
Eta_betaSnumeric8 unique values
0 missing
Eta_epsinumeric12 unique values
0 missing
HDcpxnumeric6 unique values
0 missing
IDMnumeric8 unique values
0 missing
ISIZnumeric9 unique values
0 missing
MATS1snumeric11 unique values
0 missing
MATS8mnumeric13 unique values
0 missing
MPC02numeric6 unique values
0 missing
MWC02numeric7 unique values
0 missing
MWC03numeric6 unique values
0 missing
MWC04numeric9 unique values
0 missing
nATnumeric9 unique values
0 missing
nBTnumeric9 unique values
0 missing
nHnumeric7 unique values
0 missing
ON0numeric8 unique values
0 missing
ON0Vnumeric10 unique values
0 missing
ON1Vnumeric11 unique values
0 missing
piPC01numeric5 unique values
0 missing
piPC07numeric10 unique values
0 missing
RDSQnumeric9 unique values
0 missing
SCBOnumeric5 unique values
0 missing
Senumeric12 unique values
0 missing
Sinumeric12 unique values
0 missing
SM02_EAnumeric6 unique values
0 missing
SM14_AEA.bo.numeric9 unique values
0 missing
SpAD_AEA.ed.numeric9 unique values
0 missing
SpAD_EAnumeric9 unique values
0 missing
SpAD_EA.ed.numeric9 unique values
0 missing
SpMax5_Bh.i.numeric10 unique values
0 missing
SpMax5_Bh.v.numeric10 unique values
0 missing
SpMax6_Bh.i.numeric9 unique values
0 missing
SpMax7_Bh.p.numeric12 unique values
0 missing
SpMin5_Bh.e.numeric3 unique values
0 missing
SpMin6_Bh.m.numeric8 unique values
0 missing
SpMin6_Bh.p.numeric12 unique values
0 missing
SpMin6_Bh.v.numeric11 unique values
0 missing
SpMin7_Bh.m.numeric9 unique values
0 missing
SpMin7_Bh.v.numeric9 unique values
0 missing
SpMin8_Bh.e.numeric11 unique values
0 missing
SpMin8_Bh.p.numeric12 unique values
0 missing
SpMin8_Bh.v.numeric11 unique values
0 missing
SRW04numeric8 unique values
0 missing
SRW06numeric8 unique values
0 missing
TIC3numeric12 unique values
0 missing
TIC4numeric12 unique values
0 missing
TIC5numeric12 unique values
0 missing
TPCnumeric7 unique values
0 missing
X.numeric6 unique values
0 missing
X0numeric8 unique values
0 missing
X1MulPernumeric11 unique values
0 missing
X2numeric9 unique values
0 missing
X3numeric9 unique values
0 missing
ZM1numeric7 unique values
0 missing
ZM2numeric6 unique values
0 missing
SpMin6_Bh.e.numeric9 unique values
0 missing
SpMin6_Bh.i.numeric8 unique values
0 missing
ATS1vnumeric12 unique values
0 missing
ATS7mnumeric12 unique values
0 missing
Psi_i_0numeric12 unique values
0 missing
Psi_i_1numeric12 unique values
0 missing
SAtotnumeric12 unique values
0 missing
Svnumeric12 unique values
0 missing
VvdwZAZnumeric12 unique values
0 missing
MATS2inumeric11 unique values
0 missing
P_VSA_s_3numeric12 unique values
0 missing
ZM2Kupnumeric12 unique values
0 missing
AACnumeric11 unique values
0 missing
AECCnumeric8 unique values
0 missing
ALOGPnumeric12 unique values
0 missing
ALOGP2numeric12 unique values
0 missing
AMWnumeric12 unique values
0 missing
ARRnumeric4 unique values
0 missing
ATS1mnumeric12 unique values
0 missing
ATS1snumeric12 unique values
0 missing
ATS2enumeric11 unique values
0 missing
ATS2inumeric12 unique values
0 missing
ATS2mnumeric10 unique values
0 missing
ATS2pnumeric12 unique values
0 missing
ATS2snumeric13 unique values
0 missing
ATS3enumeric12 unique values
0 missing
ATS3inumeric12 unique values
0 missing
ATS3mnumeric13 unique values
0 missing
ATS3pnumeric12 unique values
0 missing
ATS3snumeric13 unique values
0 missing
ATS3vnumeric13 unique values
0 missing
ATS4mnumeric13 unique values
0 missing
ATS4pnumeric13 unique values
0 missing
ATS4snumeric13 unique values
0 missing
ATS5mnumeric13 unique values
0 missing
ATS5pnumeric13 unique values
0 missing
ATS5snumeric12 unique values
0 missing
ATS5vnumeric13 unique values
0 missing
ATS6enumeric12 unique values
0 missing
ATS6mnumeric13 unique values
0 missing
ATS6pnumeric12 unique values
0 missing
ATS6snumeric13 unique values
0 missing
ATS6vnumeric13 unique values
0 missing
ATS7inumeric13 unique values
0 missing
ATS7pnumeric13 unique values
0 missing
ATS7snumeric13 unique values
0 missing
ATS7vnumeric13 unique values
0 missing
ATS8enumeric12 unique values
0 missing
ATS8inumeric13 unique values
0 missing
ATS8mnumeric13 unique values
0 missing
ATS8pnumeric13 unique values
0 missing
ATS8snumeric13 unique values
0 missing
ATS8vnumeric12 unique values
0 missing
ATSC1enumeric12 unique values
0 missing
ATSC1inumeric11 unique values
0 missing
ATSC1pnumeric12 unique values
0 missing
ATSC1snumeric12 unique values
0 missing
ATSC2enumeric12 unique values
0 missing
ATSC2inumeric11 unique values
0 missing
ATSC2pnumeric12 unique values
0 missing
ATSC2snumeric13 unique values
0 missing
ATSC2vnumeric12 unique values
0 missing
ATSC3enumeric13 unique values
0 missing
ATSC3mnumeric13 unique values
0 missing
ATSC3pnumeric13 unique values
0 missing
ATSC3snumeric13 unique values
0 missing
ATSC3vnumeric13 unique values
0 missing
ATSC4enumeric13 unique values
0 missing
ATSC4inumeric13 unique values
0 missing
ATSC4mnumeric13 unique values
0 missing
ATSC4pnumeric13 unique values
0 missing
ATSC4snumeric13 unique values
0 missing
ATSC4vnumeric13 unique values
0 missing
ATSC5enumeric12 unique values
0 missing
ATSC5mnumeric13 unique values
0 missing
ATSC5pnumeric13 unique values
0 missing
ATSC5snumeric13 unique values
0 missing
ATSC5vnumeric13 unique values
0 missing
ATSC6enumeric13 unique values
0 missing
ATSC6inumeric13 unique values
0 missing
ATSC6mnumeric13 unique values
0 missing
ATSC6snumeric13 unique values
0 missing
ATSC7enumeric13 unique values
0 missing
ATSC7pnumeric13 unique values
0 missing
ATSC7snumeric13 unique values
0 missing
ATSC7vnumeric13 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
13
Number of instances (rows) of the dataset.
NumberOfFeatures
316
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
315
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
1.58
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
0.93
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
89.56
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.06
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.05
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
0.09
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
24.31
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.49
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.31
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
6.46
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
0.46
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-2.06
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.16
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
13
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.86
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
15874.62
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
1.1
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
15.38
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.92
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
3.61
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.
Quartile3SkewnessOfNumericAtts
1.01
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
1105.82
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.53
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.39
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-CHEMBL1250407
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250407
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250407
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250407
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250407
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250407
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250407
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250407
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250407
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250407
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250407
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250407
0 runs - estimation_procedure: 50 times Clustering
Define a new task