Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3456

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3456

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: CHEMBL3456 (TID: 17049), and it has 54 rows and 179 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.

181 features

pXC50 (target)numeric48 unique values
0 missing
molecule_id (row identifier)nominal54 unique values
0 missing
GGI5numeric31 unique values
0 missing
Uindexnumeric43 unique values
0 missing
Eta_epsinumeric49 unique values
0 missing
ON0numeric27 unique values
0 missing
S1Knumeric48 unique values
0 missing
GGI10numeric34 unique values
0 missing
GGI9numeric41 unique values
0 missing
TIEnumeric53 unique values
0 missing
Eig06_EA.ri.numeric48 unique values
0 missing
Psi_i_snumeric47 unique values
0 missing
Eig04_AEA.bo.numeric46 unique values
0 missing
ATS6snumeric50 unique values
0 missing
SpMin8_Bh.p.numeric41 unique values
0 missing
AECCnumeric40 unique values
0 missing
Eig06_EAnumeric38 unique values
0 missing
SM14_AEA.bo.numeric38 unique values
0 missing
ECCnumeric40 unique values
0 missing
Eig04_AEA.ri.numeric48 unique values
0 missing
Eig04_EAnumeric38 unique values
0 missing
IACnumeric46 unique values
0 missing
MDDDnumeric44 unique values
0 missing
MSDnumeric44 unique values
0 missing
SM12_AEA.bo.numeric38 unique values
0 missing
TIC0numeric46 unique values
0 missing
ATS1snumeric51 unique values
0 missing
Eig04_EA.ed.numeric42 unique values
0 missing
Eig07_EA.ed.numeric39 unique values
0 missing
IDMTnumeric44 unique values
0 missing
LPRSnumeric44 unique values
0 missing
SM02_AEA.ri.numeric39 unique values
0 missing
SM13_AEA.dm.numeric42 unique values
0 missing
X0numeric34 unique values
0 missing
SpMin4_Bh.v.numeric47 unique values
0 missing
ATSC2inumeric49 unique values
0 missing
S2Knumeric49 unique values
0 missing
PHInumeric49 unique values
0 missing
S3Knumeric50 unique values
0 missing
ATS4snumeric51 unique values
0 missing
PW5numeric17 unique values
0 missing
GATS1mnumeric45 unique values
0 missing
IDEnumeric43 unique values
0 missing
Eig03_EAnumeric33 unique values
0 missing
SM11_AEA.bo.numeric33 unique values
0 missing
D.Dtr05numeric43 unique values
0 missing
D.Dtr09numeric43 unique values
0 missing
AACnumeric46 unique values
0 missing
ALOGPnumeric51 unique values
0 missing
ALOGP2numeric51 unique values
0 missing
AMRnumeric51 unique values
0 missing
AMWnumeric46 unique values
0 missing
ARRnumeric26 unique values
0 missing
ATS1enumeric48 unique values
0 missing
ATS1inumeric48 unique values
0 missing
ATS1mnumeric47 unique values
0 missing
ATS1pnumeric48 unique values
0 missing
ATS1vnumeric50 unique values
0 missing
ATS2enumeric46 unique values
0 missing
ATS2inumeric49 unique values
0 missing
ATS2mnumeric48 unique values
0 missing
ATS2pnumeric47 unique values
0 missing
ATS2snumeric51 unique values
0 missing
ATS2vnumeric48 unique values
0 missing
ATS3enumeric51 unique values
0 missing
ATS3inumeric49 unique values
0 missing
ATS3mnumeric49 unique values
0 missing
ATS3pnumeric50 unique values
0 missing
ATS3snumeric51 unique values
0 missing
ATS3vnumeric47 unique values
0 missing
ATS4enumeric50 unique values
0 missing
ATS4inumeric50 unique values
0 missing
ATS4mnumeric49 unique values
0 missing
ATS4pnumeric50 unique values
0 missing
ATS4vnumeric48 unique values
0 missing
ATS5enumeric50 unique values
0 missing
ATS5inumeric50 unique values
0 missing
ATS5mnumeric53 unique values
0 missing
ATS5pnumeric53 unique values
0 missing
ATS5snumeric50 unique values
0 missing
ATS5vnumeric51 unique values
0 missing
ATS6enumeric52 unique values
0 missing
ATS6inumeric52 unique values
0 missing
ATS6mnumeric51 unique values
0 missing
ATS6pnumeric52 unique values
0 missing
ATS6vnumeric53 unique values
0 missing
ATS7enumeric51 unique values
0 missing
ATS7inumeric50 unique values
0 missing
ATS7mnumeric52 unique values
0 missing
ATS7pnumeric51 unique values
0 missing
ATS7snumeric50 unique values
0 missing
ATS7vnumeric52 unique values
0 missing
ATS8enumeric49 unique values
0 missing
ATS8inumeric47 unique values
0 missing
ATS8mnumeric51 unique values
0 missing
ATS8pnumeric51 unique values
0 missing
ATS8snumeric53 unique values
0 missing
ATS8vnumeric48 unique values
0 missing
ATSC1enumeric39 unique values
0 missing
ATSC1inumeric48 unique values
0 missing
ATSC1mnumeric50 unique values
0 missing
ATSC1pnumeric50 unique values
0 missing
ATSC1snumeric52 unique values
0 missing
ATSC1vnumeric50 unique values
0 missing
ATSC2enumeric42 unique values
0 missing
ATSC2mnumeric51 unique values
0 missing
ATSC2pnumeric51 unique values
0 missing
ATSC2snumeric53 unique values
0 missing
ATSC2vnumeric50 unique values
0 missing
ATSC3enumeric48 unique values
0 missing
ATSC3inumeric51 unique values
0 missing
ATSC3mnumeric52 unique values
0 missing
ATSC3pnumeric52 unique values
0 missing
ATSC3snumeric53 unique values
0 missing
ATSC3vnumeric51 unique values
0 missing
ATSC4enumeric49 unique values
0 missing
ATSC4inumeric52 unique values
0 missing
ATSC4mnumeric53 unique values
0 missing
ATSC4pnumeric53 unique values
0 missing
ATSC4snumeric52 unique values
0 missing
ATSC4vnumeric52 unique values
0 missing
ATSC5enumeric48 unique values
0 missing
ATSC5inumeric53 unique values
0 missing
ATSC5mnumeric53 unique values
0 missing
ATSC5pnumeric53 unique values
0 missing
ATSC5snumeric53 unique values
0 missing
ATSC5vnumeric52 unique values
0 missing
ATSC6enumeric45 unique values
0 missing
ATSC6inumeric53 unique values
0 missing
ATSC6mnumeric53 unique values
0 missing
ATSC6pnumeric53 unique values
0 missing
ATSC6snumeric53 unique values
0 missing
ATSC6vnumeric52 unique values
0 missing
ATSC7enumeric45 unique values
0 missing
ATSC7inumeric52 unique values
0 missing
ATSC7mnumeric52 unique values
0 missing
ATSC7pnumeric52 unique values
0 missing
ATSC7snumeric53 unique values
0 missing
ATSC7vnumeric51 unique values
0 missing
ATSC8enumeric49 unique values
0 missing
ATSC8inumeric50 unique values
0 missing
ATSC8mnumeric52 unique values
0 missing
ATSC8pnumeric52 unique values
0 missing
ATSC8snumeric53 unique values
0 missing
ATSC8vnumeric51 unique values
0 missing
BACnumeric27 unique values
0 missing
BBInumeric24 unique values
0 missing
BIC0numeric39 unique values
0 missing
BIC1numeric44 unique values
0 missing
BIC2numeric41 unique values
0 missing
BIC3numeric39 unique values
0 missing
BIC4numeric32 unique values
0 missing
BIC5numeric31 unique values
0 missing
BIDnumeric26 unique values
0 missing
BLInumeric41 unique values
0 missing
BLTA96numeric41 unique values
0 missing
BLTD48numeric45 unique values
0 missing
BLTF96numeric43 unique values
0 missing
C.numeric32 unique values
0 missing
C.001numeric4 unique values
0 missing
C.002numeric9 unique values
0 missing
C.003numeric4 unique values
0 missing
C.004numeric3 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric4 unique values
0 missing
C.008numeric3 unique values
0 missing
C.009numeric2 unique values
0 missing
C.011numeric2 unique values
0 missing
C.013numeric2 unique values
0 missing
C.015numeric2 unique values
0 missing
C.016numeric3 unique values
0 missing
C.017numeric2 unique values
0 missing
C.018numeric2 unique values
0 missing
C.019numeric2 unique values
0 missing
C.024numeric9 unique values
0 missing
C.025numeric6 unique values
0 missing
C.026numeric5 unique values
0 missing
C.028numeric2 unique values
0 missing
C.029numeric2 unique values
0 missing
C.034numeric2 unique values
0 missing
C.036numeric2 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
54
Number of instances (rows) of the dataset.
NumberOfFeatures
181
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
180
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
3.35
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.6
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
0.92
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.3
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
67.1
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
0.29
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.24
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.33
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
54
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-6.24
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
21823.3
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
3.35
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
99.45
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
12.92
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.07
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.55
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
7.35
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
1.37
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
11287.91
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.27
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.06
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
1.42
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
5.38
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
135.41
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.29
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.46
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.16
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-CHEMBL3456
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3456
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3456
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3456
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3456
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3456
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3456
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3456
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3456
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3456
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3456
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3456
0 runs - estimation_procedure: 50 times Clustering
Define a new task