Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3257

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3257

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: CHEMBL3257 (TID: 12056), and it has 15 rows and 292 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.

294 features

pXC50 (target)numeric15 unique values
0 missing
molecule_id (row identifier)nominal15 unique values
0 missing
C.024numeric8 unique values
0 missing
GATS1pnumeric15 unique values
0 missing
C.025numeric5 unique values
0 missing
H.051numeric3 unique values
0 missing
C.026numeric6 unique values
0 missing
ATS7enumeric15 unique values
0 missing
C.027numeric3 unique values
0 missing
ATS7pnumeric15 unique values
0 missing
C.028numeric3 unique values
0 missing
ATSC7inumeric15 unique values
0 missing
C.034numeric3 unique values
0 missing
ATSC7mnumeric15 unique values
0 missing
C.036numeric2 unique values
0 missing
ATSC8pnumeric15 unique values
0 missing
C.037numeric2 unique values
0 missing
ATSC8vnumeric15 unique values
0 missing
C.039numeric3 unique values
0 missing
Eig12_EAnumeric15 unique values
0 missing
C.040numeric3 unique values
0 missing
Eig12_EA.bo.numeric15 unique values
0 missing
C.043numeric2 unique values
0 missing
Eig12_EA.ed.numeric15 unique values
0 missing
CATS2D_01_AAnumeric2 unique values
0 missing
Eig12_EA.ri.numeric15 unique values
0 missing
CATS2D_01_LLnumeric10 unique values
0 missing
Eig14_EAnumeric11 unique values
0 missing
CATS2D_02_AAnumeric3 unique values
0 missing
Eig14_EA.ed.numeric12 unique values
0 missing
CATS2D_02_ALnumeric8 unique values
0 missing
Eig14_EA.ri.numeric12 unique values
0 missing
CATS2D_02_DAnumeric3 unique values
0 missing
GGI7numeric13 unique values
0 missing
CATS2D_02_DLnumeric7 unique values
0 missing
JGI3numeric11 unique values
0 missing
CATS2D_03_AAnumeric2 unique values
0 missing
SAtotnumeric15 unique values
0 missing
CATS2D_03_ALnumeric6 unique values
0 missing
SM06_AEA.dm.numeric15 unique values
0 missing
CATS2D_03_DAnumeric2 unique values
0 missing
SM07_AEA.ri.numeric15 unique values
0 missing
CATS2D_03_DLnumeric7 unique values
0 missing
SM08_AEA.dm.numeric11 unique values
0 missing
CATS2D_04_AAnumeric3 unique values
0 missing
SM09_AEA.ri.numeric12 unique values
0 missing
CATS2D_04_ALnumeric7 unique values
0 missing
SpMax3_Bh.p.numeric15 unique values
0 missing
CATS2D_04_DAnumeric4 unique values
0 missing
SpMin3_Bh.i.numeric15 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
SpMin7_Bh.e.numeric12 unique values
0 missing
CATS2D_04_DLnumeric5 unique values
0 missing
VvdwZAZnumeric15 unique values
0 missing
CATS2D_04_LLnumeric13 unique values
0 missing
AECCnumeric15 unique values
0 missing
CATS2D_05_AAnumeric3 unique values
0 missing
ATS1snumeric15 unique values
0 missing
CATS2D_05_ALnumeric7 unique values
0 missing
ATS2snumeric15 unique values
0 missing
CATS2D_05_DAnumeric3 unique values
0 missing
ATSC1inumeric13 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CENTnumeric15 unique values
0 missing
CATS2D_05_DLnumeric5 unique values
0 missing
Chi1_AEA.bo.numeric15 unique values
0 missing
CATS2D_05_LLnumeric10 unique values
0 missing
Chi1_AEA.dm.numeric15 unique values
0 missing
CATS2D_06_AAnumeric3 unique values
0 missing
Chi1_AEA.ed.numeric15 unique values
0 missing
CATS2D_06_ALnumeric5 unique values
0 missing
Chi1_AEA.ri.numeric15 unique values
0 missing
CATS2D_06_DAnumeric2 unique values
0 missing
Chi1_EAnumeric15 unique values
0 missing
CATS2D_06_DLnumeric4 unique values
0 missing
Chi1_EA.ed.numeric15 unique values
0 missing
Chi1_EA.ri.numeric15 unique values
0 missing
CIDnumeric15 unique values
0 missing
CSInumeric15 unique values
0 missing
DECCnumeric15 unique values
0 missing
ECCnumeric15 unique values
0 missing
Eig05_AEA.ri.numeric14 unique values
0 missing
Eig06_AEA.bo.numeric15 unique values
0 missing
Eig07_EA.bo.numeric15 unique values
0 missing
Eig08_AEA.bo.numeric15 unique values
0 missing
Eig08_AEA.ri.numeric14 unique values
0 missing
Eig08_EAnumeric14 unique values
0 missing
Eig08_EA.bo.numeric15 unique values
0 missing
Eig08_EA.ed.numeric14 unique values
0 missing
Eig08_EA.ri.numeric14 unique values
0 missing
Eig09_AEA.dm.numeric15 unique values
0 missing
Eig12_AEA.bo.numeric15 unique values
0 missing
Eig14_AEA.bo.numeric14 unique values
0 missing
Eig14_AEA.ri.numeric12 unique values
0 missing
Eta_alphanumeric14 unique values
0 missing
Eta_epsinumeric15 unique values
0 missing
GATS6mnumeric15 unique values
0 missing
GGI10numeric9 unique values
0 missing
GMTInumeric15 unique values
0 missing
HVcpxnumeric15 unique values
0 missing
IACnumeric15 unique values
0 missing
ICRnumeric15 unique values
0 missing
IDEnumeric15 unique values
0 missing
IDETnumeric15 unique values
0 missing
IDMTnumeric15 unique values
0 missing
JGI6numeric10 unique values
0 missing
LOCnumeric15 unique values
0 missing
LPRSnumeric15 unique values
0 missing
MATS1inumeric14 unique values
0 missing
MATS1pnumeric15 unique values
0 missing
MATS2snumeric14 unique values
0 missing
MATS6snumeric15 unique values
0 missing
MDDDnumeric15 unique values
0 missing
MSDnumeric15 unique values
0 missing
nHAccnumeric5 unique values
0 missing
Psi_e_0numeric15 unique values
0 missing
RDCHInumeric15 unique values
0 missing
S1Knumeric15 unique values
0 missing
S3Knumeric15 unique values
0 missing
SM02_AEA.dm.numeric14 unique values
0 missing
SM03_AEA.ri.numeric14 unique values
0 missing
SMTInumeric15 unique values
0 missing
SpMax4_Bh.e.numeric14 unique values
0 missing
SpMax7_Bh.e.numeric15 unique values
0 missing
SpMax7_Bh.i.numeric15 unique values
0 missing
SpMax7_Bh.p.numeric15 unique values
0 missing
SpMax7_Bh.v.numeric15 unique values
0 missing
SpMax8_Bh.e.numeric15 unique values
0 missing
SpMax8_Bh.i.numeric15 unique values
0 missing
SpMaxA_AEA.bo.numeric15 unique values
0 missing
SpMaxA_AEA.dm.numeric15 unique values
0 missing
SpMaxA_AEA.ed.numeric13 unique values
0 missing
SpMaxA_EAnumeric13 unique values
0 missing
SpMaxA_EA.ed.numeric15 unique values
0 missing
SpMin3_Bh.m.numeric14 unique values
0 missing
SpMin3_Bh.v.numeric14 unique values
0 missing
SpMin7_Bh.p.numeric15 unique values
0 missing
SpMin7_Bh.v.numeric15 unique values
0 missing
SpMin8_Bh.e.numeric13 unique values
0 missing
SpMin8_Bh.i.numeric13 unique values
0 missing
SpMin8_Bh.p.numeric15 unique values
0 missing
SpMin8_Bh.v.numeric15 unique values
0 missing
TIC0numeric15 unique values
0 missing
Uindexnumeric15 unique values
0 missing
UNIPnumeric12 unique values
0 missing
VARnumeric14 unique values
0 missing
Vindexnumeric15 unique values
0 missing
Xindexnumeric15 unique values
0 missing
Xunumeric15 unique values
0 missing
Yindexnumeric15 unique values
0 missing
BLTA96numeric15 unique values
0 missing
BLTD48numeric15 unique values
0 missing
BLTF96numeric15 unique values
0 missing
CATS2D_02_LLnumeric11 unique values
0 missing
CATS2D_03_LLnumeric11 unique values
0 missing
CIC2numeric15 unique values
0 missing
Eta_sh_ynumeric15 unique values
0 missing
GGI4numeric15 unique values
0 missing
H.049numeric3 unique values
0 missing
JGI7numeric11 unique values
0 missing
MATS6enumeric15 unique values
0 missing
MATS8snumeric15 unique values
0 missing
MLOGPnumeric15 unique values
0 missing
MLOGP2numeric15 unique values
0 missing
nCb.numeric8 unique values
0 missing
P_VSA_LogP_2numeric11 unique values
0 missing
RBFnumeric12 unique values
0 missing
RBNnumeric9 unique values
0 missing
SpMAD_AEA.ri.numeric14 unique values
0 missing
SpMAD_EAnumeric14 unique values
0 missing
SpMAD_EA.dm.numeric13 unique values
0 missing
SpMAD_EA.ri.numeric14 unique values
0 missing
SpMin1_Bh.i.numeric13 unique values
0 missing
ALOGPnumeric15 unique values
0 missing
ALOGP2numeric15 unique values
0 missing
Eta_B_Anumeric12 unique values
0 missing
GATS4inumeric15 unique values
0 missing
PW2numeric15 unique values
0 missing
PW5numeric12 unique values
0 missing
AACnumeric15 unique values
0 missing
AMRnumeric15 unique values
0 missing
AMWnumeric15 unique values
0 missing
ARRnumeric12 unique values
0 missing
ATS1enumeric15 unique values
0 missing
ATS1inumeric15 unique values
0 missing
ATS1mnumeric14 unique values
0 missing
ATS1pnumeric15 unique values
0 missing
ATS1vnumeric15 unique values
0 missing
ATS2enumeric15 unique values
0 missing
ATS2inumeric15 unique values
0 missing
ATS2mnumeric15 unique values
0 missing
ATS2pnumeric15 unique values
0 missing
ATS2vnumeric15 unique values
0 missing
ATS3enumeric15 unique values
0 missing
ATS3inumeric15 unique values
0 missing
ATS3mnumeric15 unique values
0 missing
ATS3pnumeric15 unique values
0 missing
ATS3snumeric15 unique values
0 missing
ATS3vnumeric15 unique values
0 missing
ATS4enumeric15 unique values
0 missing
ATS4inumeric15 unique values
0 missing
ATS4mnumeric15 unique values
0 missing
ATS4pnumeric15 unique values
0 missing
ATS4snumeric15 unique values
0 missing
ATS4vnumeric15 unique values
0 missing
ATS5enumeric15 unique values
0 missing
ATS5inumeric15 unique values
0 missing
ATS5mnumeric15 unique values
0 missing
ATS5pnumeric15 unique values
0 missing
ATS5snumeric15 unique values
0 missing
ATS5vnumeric15 unique values
0 missing
ATS6enumeric15 unique values
0 missing
ATS6inumeric15 unique values
0 missing
ATS6mnumeric15 unique values
0 missing
ATS6pnumeric14 unique values
0 missing
ATS6snumeric15 unique values
0 missing
ATS6vnumeric15 unique values
0 missing
ATS7inumeric15 unique values
0 missing
ATS7mnumeric15 unique values
0 missing
ATS7snumeric15 unique values
0 missing
ATS7vnumeric15 unique values
0 missing
ATS8enumeric14 unique values
0 missing
ATS8inumeric14 unique values
0 missing
ATS8mnumeric14 unique values
0 missing
ATS8pnumeric14 unique values
0 missing
ATS8snumeric14 unique values
0 missing
ATS8vnumeric14 unique values
0 missing
ATSC1enumeric13 unique values
0 missing
ATSC1mnumeric15 unique values
0 missing
ATSC1pnumeric15 unique values
0 missing
ATSC1snumeric15 unique values
0 missing
ATSC1vnumeric15 unique values
0 missing
ATSC2enumeric14 unique values
0 missing
ATSC2inumeric15 unique values
0 missing
ATSC2mnumeric15 unique values
0 missing
ATSC2pnumeric15 unique values
0 missing
ATSC2snumeric15 unique values
0 missing
ATSC2vnumeric15 unique values
0 missing
ATSC3enumeric14 unique values
0 missing
ATSC3inumeric15 unique values
0 missing
ATSC3mnumeric15 unique values
0 missing
ATSC3pnumeric15 unique values
0 missing
ATSC3snumeric15 unique values
0 missing
ATSC3vnumeric15 unique values
0 missing
ATSC4enumeric13 unique values
0 missing
ATSC4inumeric15 unique values
0 missing
ATSC4mnumeric15 unique values
0 missing
ATSC4pnumeric15 unique values
0 missing
ATSC4snumeric15 unique values
0 missing
ATSC4vnumeric15 unique values
0 missing
ATSC5enumeric15 unique values
0 missing
ATSC5inumeric15 unique values
0 missing
ATSC5mnumeric15 unique values
0 missing
ATSC5pnumeric15 unique values
0 missing
ATSC5snumeric15 unique values
0 missing
ATSC5vnumeric15 unique values
0 missing
ATSC6enumeric15 unique values
0 missing
ATSC6inumeric15 unique values
0 missing
ATSC6mnumeric15 unique values
0 missing
ATSC6pnumeric15 unique values
0 missing
ATSC6snumeric15 unique values
0 missing
ATSC6vnumeric15 unique values
0 missing
ATSC7enumeric15 unique values
0 missing
ATSC7pnumeric15 unique values
0 missing
ATSC7snumeric15 unique values
0 missing
ATSC7vnumeric15 unique values
0 missing
ATSC8enumeric14 unique values
0 missing
ATSC8inumeric15 unique values
0 missing
ATSC8mnumeric15 unique values
0 missing
ATSC8snumeric15 unique values
0 missing
BACnumeric10 unique values
0 missing
BBInumeric12 unique values
0 missing
BIC0numeric14 unique values
0 missing
BIC1numeric15 unique values
0 missing
BIC2numeric15 unique values
0 missing
BIC3numeric12 unique values
0 missing
BIC4numeric15 unique values
0 missing
BIC5numeric14 unique values
0 missing
BIDnumeric13 unique values
0 missing
BLInumeric14 unique values
0 missing
C.numeric14 unique values
0 missing
C.001numeric4 unique values
0 missing
C.002numeric5 unique values
0 missing
C.003numeric2 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric6 unique values
0 missing
C.008numeric2 unique values
0 missing
C.011numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.017numeric3 unique values
0 missing
C.018numeric2 unique values
0 missing
C.021numeric2 unique values
0 missing
C.022numeric2 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
15
Number of instances (rows) of the dataset.
NumberOfFeatures
294
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
293
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
19.6
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.23
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
0.18
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.53
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
69.38
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
0.05
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.95
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
15
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.82
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
9346.93
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
0.9
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
99.66
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.62
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.9
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.34
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.87
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
0.67
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
8813.69
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.63
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.59
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
0.46
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
0.87
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
82.07
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.69
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.22
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.35
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-CHEMBL3257
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3257
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3257
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3257
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3257
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3257
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3257
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3257
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3257
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3257
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3257
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3257
0 runs - estimation_procedure: 50 times Clustering
Define a new task