Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176851

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176851

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: CHEMBL2176851 (TID: 105426), and it has 30 rows and 167 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.

169 features

pXC50 (target)numeric19 unique values
0 missing
molecule_id (row identifier)nominal30 unique values
0 missing
ATSC4pnumeric28 unique values
0 missing
ATS2snumeric26 unique values
0 missing
ATS4pnumeric29 unique values
0 missing
ATS5pnumeric29 unique values
0 missing
ATS7pnumeric30 unique values
0 missing
ATSC5vnumeric30 unique values
0 missing
ATSC6vnumeric30 unique values
0 missing
ATSC8vnumeric30 unique values
0 missing
CENTnumeric27 unique values
0 missing
Chi1_EA.bo.numeric28 unique values
0 missing
Eig06_AEA.ri.numeric26 unique values
0 missing
Eig13_AEA.ed.numeric16 unique values
0 missing
GMTInumeric27 unique values
0 missing
IDETnumeric27 unique values
0 missing
IDMTnumeric27 unique values
0 missing
LPRSnumeric27 unique values
0 missing
SMTInumeric27 unique values
0 missing
SMTIVnumeric29 unique values
0 missing
SpAD_AEA.bo.numeric28 unique values
0 missing
SpAD_AEA.ri.numeric29 unique values
0 missing
SpAD_EAnumeric27 unique values
0 missing
SpAD_EA.bo.numeric28 unique values
0 missing
X2numeric27 unique values
0 missing
Xunumeric27 unique values
0 missing
Eig14_AEA.ed.numeric20 unique values
0 missing
GATS1inumeric22 unique values
0 missing
MATS1inumeric16 unique values
0 missing
MATS1pnumeric15 unique values
0 missing
MATS1vnumeric17 unique values
0 missing
ATS8pnumeric29 unique values
0 missing
SpMax7_Bh.v.numeric22 unique values
0 missing
ATS3pnumeric28 unique values
0 missing
ATS4inumeric28 unique values
0 missing
ATSC4mnumeric30 unique values
0 missing
ATSC4vnumeric30 unique values
0 missing
GATS2enumeric21 unique values
0 missing
BLTA96numeric22 unique values
0 missing
BLTD48numeric21 unique values
0 missing
BLTF96numeric22 unique values
0 missing
Hynumeric18 unique values
0 missing
MLOGPnumeric22 unique values
0 missing
MLOGP2numeric22 unique values
0 missing
SaasCnumeric30 unique values
0 missing
GATS6vnumeric27 unique values
0 missing
MATS6vnumeric28 unique values
0 missing
SpMax2_Bh.i.numeric18 unique values
0 missing
SpMin2_Bh.v.numeric17 unique values
0 missing
ATS1snumeric26 unique values
0 missing
ATS4enumeric28 unique values
0 missing
ATS4snumeric29 unique values
0 missing
ATS4vnumeric30 unique values
0 missing
ATS5enumeric29 unique values
0 missing
ATS5inumeric29 unique values
0 missing
ATS5vnumeric30 unique values
0 missing
ATS6enumeric30 unique values
0 missing
ATS6inumeric29 unique values
0 missing
ATS6vnumeric30 unique values
0 missing
ATS7enumeric29 unique values
0 missing
ATS7inumeric30 unique values
0 missing
ATS7vnumeric29 unique values
0 missing
ATS8enumeric30 unique values
0 missing
ATS8inumeric29 unique values
0 missing
ATS8snumeric30 unique values
0 missing
ATSC2inumeric23 unique values
0 missing
ATSC3inumeric24 unique values
0 missing
ATSC4inumeric28 unique values
0 missing
ATSC5inumeric28 unique values
0 missing
ATSC5mnumeric30 unique values
0 missing
ATSC6inumeric30 unique values
0 missing
ATSC6mnumeric30 unique values
0 missing
ATSC6pnumeric30 unique values
0 missing
ATSC7inumeric30 unique values
0 missing
ATSC8inumeric30 unique values
0 missing
ATSC8mnumeric30 unique values
0 missing
ATSC8pnumeric30 unique values
0 missing
BIDnumeric14 unique values
0 missing
Chi0_AEA.bo.numeric23 unique values
0 missing
Chi0_AEA.dm.numeric23 unique values
0 missing
Chi0_AEA.ed.numeric23 unique values
0 missing
Chi0_AEA.ri.numeric23 unique values
0 missing
Chi0_EAnumeric23 unique values
0 missing
Chi0_EA.bo.numeric25 unique values
0 missing
Chi0_EA.ed.numeric27 unique values
0 missing
Chi0_EA.ri.numeric27 unique values
0 missing
Chi1_AEA.bo.numeric27 unique values
0 missing
Chi1_AEA.dm.numeric27 unique values
0 missing
Chi1_AEA.ed.numeric27 unique values
0 missing
Chi1_AEA.ri.numeric27 unique values
0 missing
Chi1_EAnumeric27 unique values
0 missing
Chi1_EA.ed.numeric27 unique values
0 missing
Chi1_EA.ri.numeric29 unique values
0 missing
CIDnumeric19 unique values
0 missing
Dznumeric21 unique values
0 missing
Eig04_EA.ed.numeric24 unique values
0 missing
Eig05_EA.ed.numeric25 unique values
0 missing
Eig06_AEA.ed.numeric19 unique values
0 missing
Eig06_EA.ri.numeric25 unique values
0 missing
Eig12_EA.ed.numeric19 unique values
0 missing
Eig13_EAnumeric21 unique values
0 missing
Eig14_AEA.bo.numeric25 unique values
0 missing
Eta_alphanumeric21 unique values
0 missing
Eta_betanumeric18 unique values
0 missing
Eta_epsinumeric23 unique values
0 missing
Eta_Fnumeric30 unique values
0 missing
Eta_Lnumeric28 unique values
0 missing
HDcpxnumeric23 unique values
0 missing
IDDMnumeric24 unique values
0 missing
IDMnumeric26 unique values
0 missing
IVDMnumeric17 unique values
0 missing
MAXDPnumeric30 unique values
0 missing
MPC01numeric12 unique values
0 missing
MWC01numeric12 unique values
0 missing
MWC02numeric17 unique values
0 missing
MWC03numeric21 unique values
0 missing
nBOnumeric12 unique values
0 missing
nSKnumeric11 unique values
0 missing
ON0numeric17 unique values
0 missing
ON0Vnumeric21 unique values
0 missing
ON1numeric22 unique values
0 missing
piPC01numeric13 unique values
0 missing
Psi_e_1numeric30 unique values
0 missing
RDSQnumeric27 unique values
0 missing
S1Knumeric23 unique values
0 missing
SCBOnumeric13 unique values
0 missing
SdOnumeric30 unique values
0 missing
SM02_AEA.bo.numeric18 unique values
0 missing
SM04_EA.ri.numeric25 unique values
0 missing
SM06_EA.ri.numeric28 unique values
0 missing
SM07_AEA.dm.numeric21 unique values
0 missing
SM07_AEA.ri.numeric19 unique values
0 missing
SM13_AEA.dm.numeric24 unique values
0 missing
SM14_AEA.dm.numeric25 unique values
0 missing
SNarnumeric17 unique values
0 missing
SpAD_AEA.dm.numeric28 unique values
0 missing
SpAD_AEA.ed.numeric27 unique values
0 missing
SpMax5_Bh.e.numeric21 unique values
0 missing
SpMax5_Bh.i.numeric22 unique values
0 missing
SpMax5_Bh.p.numeric18 unique values
0 missing
SpMax5_Bh.v.numeric17 unique values
0 missing
SpMaxA_AEA.bo.numeric16 unique values
0 missing
SpMaxA_AEA.ri.numeric15 unique values
0 missing
SpMin5_Bh.e.numeric22 unique values
0 missing
SpMin5_Bh.i.numeric20 unique values
0 missing
SpMin5_Bh.m.numeric22 unique values
0 missing
SpMin5_Bh.p.numeric23 unique values
0 missing
SpMin5_Bh.s.numeric22 unique values
0 missing
SpMin5_Bh.v.numeric24 unique values
0 missing
SpMin7_Bh.s.numeric21 unique values
0 missing
SRW02numeric12 unique values
0 missing
SRW04numeric16 unique values
0 missing
TIC3numeric27 unique values
0 missing
Uindexnumeric27 unique values
0 missing
X0numeric17 unique values
0 missing
X0solnumeric19 unique values
0 missing
X0vnumeric24 unique values
0 missing
X1numeric23 unique values
0 missing
X1solnumeric23 unique values
0 missing
X3numeric27 unique values
0 missing
X3vnumeric30 unique values
0 missing
X4numeric27 unique values
0 missing
X4vnumeric29 unique values
0 missing
XMODnumeric26 unique values
0 missing
Xtnumeric17 unique values
0 missing
ZM1numeric17 unique values
0 missing
ZM2numeric21 unique values
0 missing
SpMin6_Bh.i.numeric22 unique values
0 missing
ATS5snumeric30 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
30
Number of instances (rows) of the dataset.
NumberOfFeatures
169
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
168
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
5.63
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
1.56
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
-0.69
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
5.56
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
172.89
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
-0.9
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.42
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.54
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
28.07
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-5.61
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
29118.59
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
2.43
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
99.41
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
20.75
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.1
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.59
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
5.23
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
-0.14
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
10265.06
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.72
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.52
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
3.25
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
2.08
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
535.64
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.37
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.5
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.14
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-CHEMBL2176851
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176851
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176851
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176851
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176851
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176851
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176851
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176851
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176851
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176851
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176851
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176851
0 runs - estimation_procedure: 50 times Clustering
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