Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4350

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4350

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: CHEMBL4350 (TID: 100278), and it has 12 rows and 258 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.

260 features

pXC50 (target)numeric7 unique values
0 missing
molecule_id (row identifier)nominal12 unique values
0 missing
CMC.50numeric2 unique values
0 missing
AMRnumeric9 unique values
0 missing
CSInumeric7 unique values
0 missing
ATS1pnumeric9 unique values
0 missing
DBInumeric4 unique values
0 missing
ATS1vnumeric9 unique values
0 missing
ATS2pnumeric9 unique values
0 missing
ATS2vnumeric9 unique values
0 missing
ATS3pnumeric10 unique values
0 missing
ATS3vnumeric10 unique values
0 missing
ATS4pnumeric12 unique values
0 missing
ATS7pnumeric12 unique values
0 missing
ATS8vnumeric12 unique values
0 missing
ATSC3mnumeric10 unique values
0 missing
ATSC4mnumeric12 unique values
0 missing
ATSC4pnumeric12 unique values
0 missing
ATSC5pnumeric12 unique values
0 missing
ATSC5vnumeric12 unique values
0 missing
ATSC7mnumeric12 unique values
0 missing
ATSC7pnumeric12 unique values
0 missing
ATSC7vnumeric12 unique values
0 missing
ATSC8vnumeric12 unique values
0 missing
Eta_alphanumeric9 unique values
0 missing
Eta_Cnumeric12 unique values
0 missing
Eta_C_Anumeric12 unique values
0 missing
Eta_Lnumeric10 unique values
0 missing
GATS2vnumeric9 unique values
0 missing
GATS4inumeric11 unique values
0 missing
GATS4vnumeric12 unique values
0 missing
GATS5enumeric12 unique values
0 missing
GATS8vnumeric12 unique values
0 missing
MATS2pnumeric9 unique values
0 missing
MATS2vnumeric9 unique values
0 missing
MATS4inumeric11 unique values
0 missing
MATS4mnumeric11 unique values
0 missing
MATS4pnumeric11 unique values
0 missing
MATS4vnumeric12 unique values
0 missing
MATS5inumeric10 unique values
0 missing
MATS7inumeric12 unique values
0 missing
MATS8pnumeric12 unique values
0 missing
MATS8vnumeric12 unique values
0 missing
Psi_i_0numeric9 unique values
0 missing
Psi_i_1numeric10 unique values
0 missing
P_VSA_LogP_5numeric8 unique values
0 missing
P_VSA_s_3numeric8 unique values
0 missing
SaasCnumeric12 unique values
0 missing
Spnumeric9 unique values
0 missing
SpAD_AEA.dm.numeric12 unique values
0 missing
SpMax1_Bh.m.numeric9 unique values
0 missing
SpMax1_Bh.p.numeric11 unique values
0 missing
SpMax1_Bh.v.numeric12 unique values
0 missing
SpMax2_Bh.m.numeric11 unique values
0 missing
SpMax3_Bh.m.numeric12 unique values
0 missing
SpMax3_Bh.p.numeric10 unique values
0 missing
SpMax4_Bh.m.numeric11 unique values
0 missing
SsNH2numeric12 unique values
0 missing
Svnumeric9 unique values
0 missing
VvdwMGnumeric9 unique values
0 missing
VvdwZAZnumeric9 unique values
0 missing
Vxnumeric9 unique values
0 missing
X0vnumeric9 unique values
0 missing
X1Kupnumeric10 unique values
0 missing
X1vnumeric10 unique values
0 missing
X2vnumeric12 unique values
0 missing
X3vnumeric12 unique values
0 missing
X5vnumeric12 unique values
0 missing
S3Knumeric9 unique values
0 missing
ATS8pnumeric12 unique values
0 missing
SpMax4_Bh.p.numeric10 unique values
0 missing
GATS5snumeric12 unique values
0 missing
GATS6enumeric12 unique values
0 missing
GATS6vnumeric12 unique values
0 missing
IC2numeric11 unique values
0 missing
JGI7numeric6 unique values
0 missing
PW5numeric5 unique values
0 missing
ATSC8pnumeric12 unique values
0 missing
Chi1_EA.ri.numeric12 unique values
0 missing
Eig13_EA.ri.numeric10 unique values
0 missing
GATS6pnumeric11 unique values
0 missing
SpAD_AEA.ri.numeric12 unique values
0 missing
AACnumeric8 unique values
0 missing
AECCnumeric7 unique values
0 missing
ALOGPnumeric9 unique values
0 missing
ALOGP2numeric9 unique values
0 missing
AMWnumeric9 unique values
0 missing
ARRnumeric4 unique values
0 missing
ATS1enumeric9 unique values
0 missing
ATS1inumeric9 unique values
0 missing
ATS1mnumeric9 unique values
0 missing
ATS1snumeric9 unique values
0 missing
ATS2enumeric9 unique values
0 missing
ATS2inumeric9 unique values
0 missing
ATS2mnumeric9 unique values
0 missing
ATS2snumeric12 unique values
0 missing
ATS3enumeric9 unique values
0 missing
ATS3inumeric10 unique values
0 missing
ATS3mnumeric10 unique values
0 missing
ATS3snumeric12 unique values
0 missing
ATS4enumeric9 unique values
0 missing
ATS4inumeric10 unique values
0 missing
ATS4mnumeric12 unique values
0 missing
ATS4snumeric11 unique values
0 missing
ATS4vnumeric12 unique values
0 missing
ATS5enumeric12 unique values
0 missing
ATS5inumeric12 unique values
0 missing
ATS5mnumeric12 unique values
0 missing
ATS5pnumeric12 unique values
0 missing
ATS5snumeric12 unique values
0 missing
ATS5vnumeric12 unique values
0 missing
ATS6enumeric12 unique values
0 missing
ATS6inumeric11 unique values
0 missing
ATS6mnumeric12 unique values
0 missing
ATS6pnumeric12 unique values
0 missing
ATS6snumeric12 unique values
0 missing
ATS6vnumeric12 unique values
0 missing
ATS7enumeric12 unique values
0 missing
ATS7inumeric12 unique values
0 missing
ATS7mnumeric12 unique values
0 missing
ATS7snumeric12 unique values
0 missing
ATS7vnumeric12 unique values
0 missing
ATS8enumeric12 unique values
0 missing
ATS8inumeric12 unique values
0 missing
ATS8mnumeric12 unique values
0 missing
ATS8snumeric12 unique values
0 missing
ATSC1enumeric8 unique values
0 missing
ATSC1inumeric8 unique values
0 missing
ATSC1mnumeric9 unique values
0 missing
ATSC1pnumeric9 unique values
0 missing
ATSC1snumeric10 unique values
0 missing
ATSC1vnumeric9 unique values
0 missing
ATSC2enumeric9 unique values
0 missing
ATSC2inumeric8 unique values
0 missing
ATSC2mnumeric9 unique values
0 missing
ATSC2pnumeric9 unique values
0 missing
ATSC2snumeric12 unique values
0 missing
ATSC2vnumeric9 unique values
0 missing
ATSC3enumeric9 unique values
0 missing
ATSC3inumeric9 unique values
0 missing
ATSC3pnumeric10 unique values
0 missing
ATSC3snumeric12 unique values
0 missing
ATSC3vnumeric10 unique values
0 missing
ATSC4enumeric12 unique values
0 missing
ATSC4inumeric11 unique values
0 missing
ATSC4snumeric12 unique values
0 missing
ATSC4vnumeric12 unique values
0 missing
ATSC5enumeric11 unique values
0 missing
ATSC5inumeric10 unique values
0 missing
ATSC5mnumeric12 unique values
0 missing
ATSC5snumeric12 unique values
0 missing
ATSC6enumeric12 unique values
0 missing
ATSC6inumeric11 unique values
0 missing
ATSC6mnumeric12 unique values
0 missing
ATSC6pnumeric12 unique values
0 missing
ATSC6snumeric12 unique values
0 missing
ATSC6vnumeric11 unique values
0 missing
ATSC7enumeric12 unique values
0 missing
ATSC7inumeric11 unique values
0 missing
ATSC7snumeric12 unique values
0 missing
ATSC8enumeric12 unique values
0 missing
ATSC8inumeric9 unique values
0 missing
ATSC8mnumeric12 unique values
0 missing
ATSC8snumeric12 unique values
0 missing
BACnumeric4 unique values
0 missing
BBInumeric5 unique values
0 missing
BIC0numeric7 unique values
0 missing
BIC1numeric8 unique values
0 missing
BIC2numeric10 unique values
0 missing
BIC3numeric9 unique values
0 missing
BIC4numeric7 unique values
0 missing
BIC5numeric7 unique values
0 missing
BIDnumeric5 unique values
0 missing
BLInumeric10 unique values
0 missing
BLTA96numeric8 unique values
0 missing
BLTD48numeric8 unique values
0 missing
BLTF96numeric8 unique values
0 missing
Br.094numeric3 unique values
0 missing
C.numeric5 unique values
0 missing
C.005numeric2 unique values
0 missing
C.024numeric4 unique values
0 missing
C.025numeric2 unique values
0 missing
C.026numeric3 unique values
0 missing
CATS2D_00_DDnumeric2 unique values
0 missing
CATS2D_00_DPnumeric2 unique values
0 missing
CATS2D_00_PPnumeric2 unique values
0 missing
CATS2D_01_LLnumeric4 unique values
0 missing
CATS2D_02_ALnumeric2 unique values
0 missing
CATS2D_02_DLnumeric3 unique values
0 missing
CATS2D_02_LLnumeric5 unique values
0 missing
CATS2D_02_PLnumeric3 unique values
0 missing
CATS2D_03_ALnumeric2 unique values
0 missing
CATS2D_03_DLnumeric3 unique values
0 missing
CATS2D_03_LLnumeric6 unique values
0 missing
CATS2D_03_PLnumeric3 unique values
0 missing
CATS2D_04_ALnumeric3 unique values
0 missing
CATS2D_04_DLnumeric3 unique values
0 missing
CATS2D_04_LLnumeric5 unique values
0 missing
CATS2D_04_PLnumeric3 unique values
0 missing
CATS2D_05_ALnumeric3 unique values
0 missing
CATS2D_05_DLnumeric3 unique values
0 missing
CATS2D_05_LLnumeric4 unique values
0 missing
CATS2D_05_PLnumeric3 unique values
0 missing
CATS2D_06_ALnumeric3 unique values
0 missing
CATS2D_06_APnumeric2 unique values
0 missing
CATS2D_06_DAnumeric2 unique values
0 missing
CATS2D_06_DLnumeric3 unique values
0 missing
CATS2D_06_LLnumeric4 unique values
0 missing
CATS2D_06_PLnumeric3 unique values
0 missing
CATS2D_07_AAnumeric2 unique values
0 missing
CATS2D_07_ALnumeric3 unique values
0 missing
CATS2D_07_APnumeric2 unique values
0 missing
CATS2D_07_DAnumeric2 unique values
0 missing
CATS2D_07_DDnumeric2 unique values
0 missing
CATS2D_07_DLnumeric3 unique values
0 missing
CATS2D_07_DPnumeric3 unique values
0 missing
CATS2D_07_LLnumeric4 unique values
0 missing
CATS2D_07_PLnumeric3 unique values
0 missing
CATS2D_07_PPnumeric2 unique values
0 missing
CATS2D_08_ALnumeric4 unique values
0 missing
CATS2D_08_APnumeric2 unique values
0 missing
CATS2D_08_DAnumeric2 unique values
0 missing
CATS2D_08_DDnumeric2 unique values
0 missing
CATS2D_08_DLnumeric3 unique values
0 missing
CATS2D_08_DPnumeric2 unique values
0 missing
CATS2D_08_LLnumeric3 unique values
0 missing
CATS2D_08_PLnumeric2 unique values
0 missing
CATS2D_08_PPnumeric2 unique values
0 missing
CATS2D_09_ALnumeric4 unique values
0 missing
CATS2D_09_APnumeric2 unique values
0 missing
CATS2D_09_DAnumeric2 unique values
0 missing
CATS2D_09_DLnumeric4 unique values
0 missing
CATS2D_09_LLnumeric2 unique values
0 missing
CATS2D_09_PLnumeric2 unique values
0 missing
CENTnumeric7 unique values
0 missing
Chi0_AEA.bo.numeric6 unique values
0 missing
Chi0_AEA.dm.numeric6 unique values
0 missing
Chi0_AEA.ed.numeric6 unique values
0 missing
Chi0_AEA.ri.numeric6 unique values
0 missing
Chi0_EAnumeric6 unique values
0 missing
Chi0_EA.bo.numeric6 unique values
0 missing
Chi0_EA.dm.numeric9 unique values
0 missing
Chi0_EA.ed.numeric7 unique values
0 missing
Chi0_EA.ri.numeric10 unique values
0 missing
Chi1_AEA.bo.numeric7 unique values
0 missing
Chi1_AEA.dm.numeric7 unique values
0 missing
Chi1_AEA.ed.numeric7 unique values
0 missing
Chi1_AEA.ri.numeric7 unique values
0 missing
Chi1_EAnumeric7 unique values
0 missing
Chi1_EA.bo.numeric7 unique values
0 missing
Chi1_EA.dm.numeric11 unique values
0 missing
Chi1_EA.ed.numeric7 unique values
0 missing
CIC0numeric8 unique values
0 missing
CIC1numeric8 unique values
0 missing
CIC2numeric11 unique values
0 missing
CIC3numeric9 unique values
0 missing
CIC4numeric7 unique values
0 missing
CIC5numeric7 unique values
0 missing
CIDnumeric5 unique values
0 missing
Cl.089numeric2 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
12
Number of instances (rows) of the dataset.
NumberOfFeatures
260
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
259
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
21.67
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
2.81
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
1.46
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.28
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
1.72
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
1.54
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.44
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.43
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
12
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-2.56
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
417.92
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
7.72
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
99.62
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.54
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.15
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.38
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.46
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
2.58
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
103.94
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.33
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.93
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
0.85
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
3.73
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
11.21
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.46
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.19
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.1
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-CHEMBL4350
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4350
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4350
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4350
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4350
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4350
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4350
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4350
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4350
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4350
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4350
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4350
0 runs - estimation_procedure: 50 times Clustering
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