Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5577

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5577

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: CHEMBL5577 (TID: 101237), and it has 10 rows and 236 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.

238 features

pXC50 (target)numeric10 unique values
0 missing
molecule_id (row identifier)nominal10 unique values
0 missing
ALOGPnumeric9 unique values
0 missing
ALOGP2numeric9 unique values
0 missing
ARRnumeric8 unique values
0 missing
ATSC2snumeric9 unique values
0 missing
BLInumeric9 unique values
0 missing
C.numeric8 unique values
0 missing
C.003numeric4 unique values
0 missing
C.025numeric5 unique values
0 missing
CATS2D_01_LLnumeric6 unique values
0 missing
CATS2D_02_ALnumeric5 unique values
0 missing
CATS2D_03_ALnumeric5 unique values
0 missing
CATS2D_03_DDnumeric4 unique values
0 missing
CATS2D_03_LLnumeric6 unique values
0 missing
CATS2D_04_LLnumeric5 unique values
0 missing
CATS2D_05_LLnumeric5 unique values
0 missing
CATS2D_07_DLnumeric7 unique values
0 missing
Chi1_EA.dm.numeric7 unique values
0 missing
D.Dtr06numeric9 unique values
0 missing
D.Dtr12numeric6 unique values
0 missing
DECCnumeric10 unique values
0 missing
Eta_Bnumeric9 unique values
0 missing
Eta_FLnumeric7 unique values
0 missing
Eta_sh_pnumeric8 unique values
0 missing
GATS1mnumeric9 unique values
0 missing
GATS2inumeric8 unique values
0 missing
GATS2pnumeric8 unique values
0 missing
GATS2vnumeric9 unique values
0 missing
GATS3enumeric9 unique values
0 missing
GATS5pnumeric8 unique values
0 missing
GATS5vnumeric9 unique values
0 missing
GATS7enumeric9 unique values
0 missing
GATS7snumeric10 unique values
0 missing
GATS8pnumeric10 unique values
0 missing
GATS8snumeric10 unique values
0 missing
GATS8vnumeric10 unique values
0 missing
GNarnumeric9 unique values
0 missing
H.047numeric7 unique values
0 missing
HNarnumeric9 unique values
0 missing
JGI1numeric9 unique values
0 missing
JGI10numeric5 unique values
0 missing
JGI7numeric6 unique values
0 missing
MATS3snumeric9 unique values
0 missing
MATS5enumeric9 unique values
0 missing
MATS5mnumeric9 unique values
0 missing
MATS5snumeric9 unique values
0 missing
MATS5vnumeric8 unique values
0 missing
MATS8pnumeric9 unique values
0 missing
MATS8vnumeric9 unique values
0 missing
MCDnumeric8 unique values
0 missing
Minumeric7 unique values
0 missing
nABnumeric4 unique values
0 missing
nBMnumeric6 unique values
0 missing
nCarnumeric4 unique values
0 missing
nCb.numeric5 unique values
0 missing
nCICnumeric5 unique values
0 missing
nCIRnumeric5 unique values
0 missing
nCsp2numeric6 unique values
0 missing
nR06numeric4 unique values
0 missing
nRCONHRnumeric4 unique values
0 missing
NssOnumeric3 unique values
0 missing
NsssCHnumeric6 unique values
0 missing
O.060numeric4 unique values
0 missing
PCDnumeric8 unique values
0 missing
PCRnumeric7 unique values
0 missing
PDInumeric9 unique values
0 missing
piIDnumeric8 unique values
0 missing
piPC03numeric8 unique values
0 missing
piPC04numeric8 unique values
0 missing
piPC05numeric8 unique values
0 missing
piPC06numeric8 unique values
0 missing
piPC07numeric8 unique values
0 missing
piPC08numeric9 unique values
0 missing
piPC09numeric9 unique values
0 missing
piPC10numeric9 unique values
0 missing
P_VSA_e_2numeric9 unique values
0 missing
P_VSA_i_2numeric9 unique values
0 missing
P_VSA_LogP_5numeric5 unique values
0 missing
P_VSA_LogP_6numeric5 unique values
0 missing
P_VSA_MR_6numeric6 unique values
0 missing
P_VSA_p_3numeric9 unique values
0 missing
P_VSA_v_3numeric9 unique values
0 missing
SaaCHnumeric10 unique values
0 missing
SpDiam_EA.ed.numeric10 unique values
0 missing
SpMax1_Bh.v.numeric7 unique values
0 missing
SpMin1_Bh.i.numeric6 unique values
0 missing
SpMin1_Bh.v.numeric9 unique values
0 missing
SpMin2_Bh.e.numeric10 unique values
0 missing
SpMin2_Bh.m.numeric9 unique values
0 missing
SssOnumeric5 unique values
0 missing
SsssCHnumeric9 unique values
0 missing
Ucnumeric6 unique values
0 missing
Vindexnumeric7 unique values
0 missing
X0Anumeric9 unique values
0 missing
X0Avnumeric9 unique values
0 missing
X1Anumeric9 unique values
0 missing
X1Avnumeric9 unique values
0 missing
X2Anumeric9 unique values
0 missing
X2Avnumeric9 unique values
0 missing
X3Avnumeric9 unique values
0 missing
X5Anumeric6 unique values
0 missing
Xindexnumeric7 unique values
0 missing
Yindexnumeric9 unique values
0 missing
AACnumeric9 unique values
0 missing
AECCnumeric10 unique values
0 missing
AMRnumeric9 unique values
0 missing
AMWnumeric9 unique values
0 missing
ATS1enumeric9 unique values
0 missing
ATS1inumeric9 unique values
0 missing
ATS1mnumeric9 unique values
0 missing
ATS1pnumeric9 unique values
0 missing
ATS1snumeric9 unique values
0 missing
ATS1vnumeric9 unique values
0 missing
ATS2enumeric9 unique values
0 missing
ATS2inumeric9 unique values
0 missing
ATS2mnumeric8 unique values
0 missing
ATS2pnumeric9 unique values
0 missing
ATS2snumeric9 unique values
0 missing
ATS2vnumeric9 unique values
0 missing
ATS3enumeric9 unique values
0 missing
ATS3inumeric9 unique values
0 missing
ATS3mnumeric9 unique values
0 missing
ATS3pnumeric9 unique values
0 missing
ATS3snumeric9 unique values
0 missing
ATS3vnumeric9 unique values
0 missing
ATS4enumeric9 unique values
0 missing
ATS4inumeric9 unique values
0 missing
ATS4mnumeric9 unique values
0 missing
ATS4pnumeric9 unique values
0 missing
ATS4snumeric9 unique values
0 missing
ATS4vnumeric9 unique values
0 missing
ATS5enumeric9 unique values
0 missing
ATS5inumeric9 unique values
0 missing
ATS5mnumeric9 unique values
0 missing
ATS5pnumeric9 unique values
0 missing
ATS5snumeric9 unique values
0 missing
ATS5vnumeric9 unique values
0 missing
ATS6enumeric9 unique values
0 missing
ATS6inumeric9 unique values
0 missing
ATS6mnumeric9 unique values
0 missing
ATS6pnumeric9 unique values
0 missing
ATS6snumeric10 unique values
0 missing
ATS6vnumeric9 unique values
0 missing
ATS7enumeric9 unique values
0 missing
ATS7inumeric9 unique values
0 missing
ATS7mnumeric9 unique values
0 missing
ATS7pnumeric9 unique values
0 missing
ATS7snumeric10 unique values
0 missing
ATS7vnumeric9 unique values
0 missing
ATS8enumeric9 unique values
0 missing
ATS8inumeric9 unique values
0 missing
ATS8mnumeric10 unique values
0 missing
ATS8pnumeric10 unique values
0 missing
ATS8snumeric10 unique values
0 missing
ATS8vnumeric10 unique values
0 missing
ATSC1enumeric9 unique values
0 missing
ATSC1inumeric9 unique values
0 missing
ATSC1mnumeric9 unique values
0 missing
ATSC1pnumeric9 unique values
0 missing
ATSC1snumeric9 unique values
0 missing
ATSC1vnumeric9 unique values
0 missing
ATSC2enumeric8 unique values
0 missing
ATSC2inumeric9 unique values
0 missing
ATSC2mnumeric9 unique values
0 missing
ATSC2pnumeric9 unique values
0 missing
ATSC2vnumeric9 unique values
0 missing
ATSC3enumeric9 unique values
0 missing
ATSC3inumeric9 unique values
0 missing
ATSC3mnumeric9 unique values
0 missing
ATSC3pnumeric9 unique values
0 missing
ATSC3snumeric9 unique values
0 missing
ATSC3vnumeric9 unique values
0 missing
ATSC4enumeric9 unique values
0 missing
ATSC4inumeric9 unique values
0 missing
ATSC4mnumeric9 unique values
0 missing
ATSC4pnumeric9 unique values
0 missing
ATSC4snumeric9 unique values
0 missing
ATSC4vnumeric9 unique values
0 missing
ATSC5enumeric9 unique values
0 missing
ATSC5inumeric9 unique values
0 missing
ATSC5mnumeric9 unique values
0 missing
ATSC5pnumeric9 unique values
0 missing
ATSC5snumeric9 unique values
0 missing
ATSC5vnumeric9 unique values
0 missing
ATSC6enumeric9 unique values
0 missing
ATSC6inumeric9 unique values
0 missing
ATSC6mnumeric9 unique values
0 missing
ATSC6pnumeric9 unique values
0 missing
ATSC6snumeric10 unique values
0 missing
ATSC6vnumeric9 unique values
0 missing
ATSC7enumeric9 unique values
0 missing
ATSC7inumeric9 unique values
0 missing
ATSC7mnumeric9 unique values
0 missing
ATSC7pnumeric9 unique values
0 missing
ATSC7snumeric10 unique values
0 missing
ATSC7vnumeric9 unique values
0 missing
ATSC8enumeric10 unique values
0 missing
ATSC8inumeric10 unique values
0 missing
ATSC8mnumeric9 unique values
0 missing
ATSC8pnumeric10 unique values
0 missing
ATSC8snumeric10 unique values
0 missing
ATSC8vnumeric10 unique values
0 missing
BACnumeric9 unique values
0 missing
BBInumeric8 unique values
0 missing
BIC0numeric9 unique values
0 missing
BIC1numeric9 unique values
0 missing
BIC2numeric8 unique values
0 missing
BIC3numeric9 unique values
0 missing
BIC4numeric9 unique values
0 missing
BIC5numeric8 unique values
0 missing
BIDnumeric8 unique values
0 missing
BLTA96numeric8 unique values
0 missing
BLTD48numeric8 unique values
0 missing
BLTF96numeric8 unique values
0 missing
C.001numeric5 unique values
0 missing
C.002numeric7 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric3 unique values
0 missing
C.008numeric3 unique values
0 missing
C.011numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.017numeric2 unique values
0 missing
C.024numeric5 unique values
0 missing
C.026numeric2 unique values
0 missing
C.028numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.034numeric3 unique values
0 missing
C.038numeric2 unique values
0 missing
C.040numeric4 unique values
0 missing
C.041numeric2 unique values
0 missing
C.043numeric2 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_AAnumeric2 unique values
0 missing
CATS2D_01_ANnumeric3 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
10
Number of instances (rows) of the dataset.
NumberOfFeatures
238
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
237
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
23.8
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
2.21
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
0.58
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.45
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
7.19
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
0.81
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.04
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.48
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
10
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.39
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
299.37
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
3.72
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
99.58
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
7.35
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.18
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.42
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.16
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
1.51
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
242.23
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.06
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.21
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
0.89
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
2.21
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
18.66
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.43
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.05
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.25
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-CHEMBL5577
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5577
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5577
0 runs - estimation_procedure: 50 times Clustering
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