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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3773

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3773

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: CHEMBL3773 (TID: 12732), and it has 10 rows and 162 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.

164 features

pXC50 (target)numeric8 unique values
0 missing
molecule_id (row identifier)nominal10 unique values
0 missing
AACnumeric8 unique values
0 missing
AMWnumeric8 unique values
0 missing
ATSC1snumeric10 unique values
0 missing
ATSC1vnumeric10 unique values
0 missing
ATSC2pnumeric10 unique values
0 missing
ATSC2vnumeric10 unique values
0 missing
ATSC3vnumeric10 unique values
0 missing
Eta_epsi_Anumeric8 unique values
0 missing
GATS1snumeric9 unique values
0 missing
GATS3inumeric10 unique values
0 missing
GATS4vnumeric10 unique values
0 missing
GATS8enumeric9 unique values
0 missing
H.numeric7 unique values
0 missing
IC0numeric8 unique values
0 missing
MATS1enumeric10 unique values
0 missing
MATS1snumeric10 unique values
0 missing
MATS2inumeric9 unique values
0 missing
MATS2pnumeric10 unique values
0 missing
MATS4vnumeric10 unique values
0 missing
Menumeric6 unique values
0 missing
MLOGP2numeric9 unique values
0 missing
O.numeric7 unique values
0 missing
Psi_e_Anumeric9 unique values
0 missing
Psi_i_Anumeric9 unique values
0 missing
P_VSA_p_3numeric10 unique values
0 missing
P_VSA_v_3numeric10 unique values
0 missing
SpMin1_Bh.m.numeric9 unique values
0 missing
SpMin3_Bh.s.numeric10 unique values
0 missing
SpMin3_Bh.v.numeric9 unique values
0 missing
SpMin7_Bh.m.numeric10 unique values
0 missing
X5vnumeric10 unique values
0 missing
AECCnumeric6 unique values
0 missing
ALOGPnumeric10 unique values
0 missing
ALOGP2numeric10 unique values
0 missing
AMRnumeric10 unique values
0 missing
ARRnumeric4 unique values
0 missing
ATS1enumeric8 unique values
0 missing
ATS1inumeric10 unique values
0 missing
ATS1mnumeric10 unique values
0 missing
ATS1pnumeric10 unique values
0 missing
ATS1snumeric10 unique values
0 missing
ATS1vnumeric10 unique values
0 missing
ATS2enumeric10 unique values
0 missing
ATS2inumeric10 unique values
0 missing
ATS2mnumeric10 unique values
0 missing
ATS2pnumeric10 unique values
0 missing
ATS2snumeric10 unique values
0 missing
ATS2vnumeric10 unique values
0 missing
ATS3enumeric10 unique values
0 missing
ATS3inumeric10 unique values
0 missing
ATS3mnumeric9 unique values
0 missing
ATS3pnumeric9 unique values
0 missing
ATS3snumeric9 unique values
0 missing
ATS3vnumeric9 unique values
0 missing
ATS4enumeric10 unique values
0 missing
ATS4inumeric10 unique values
0 missing
ATS4mnumeric10 unique values
0 missing
ATS4pnumeric10 unique values
0 missing
ATS4snumeric10 unique values
0 missing
ATS4vnumeric10 unique values
0 missing
ATS5enumeric10 unique values
0 missing
ATS5inumeric10 unique values
0 missing
ATS5mnumeric10 unique values
0 missing
ATS5pnumeric10 unique values
0 missing
ATS5snumeric10 unique values
0 missing
ATS5vnumeric10 unique values
0 missing
ATS6enumeric10 unique values
0 missing
ATS6inumeric10 unique values
0 missing
ATS6mnumeric9 unique values
0 missing
ATS6pnumeric10 unique values
0 missing
ATS6snumeric10 unique values
0 missing
ATS6vnumeric10 unique values
0 missing
ATS7enumeric10 unique values
0 missing
ATS7inumeric10 unique values
0 missing
ATS7mnumeric10 unique values
0 missing
ATS7pnumeric10 unique values
0 missing
ATS7snumeric10 unique values
0 missing
ATS7vnumeric10 unique values
0 missing
ATS8enumeric10 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
ATSC1mnumeric10 unique values
0 missing
ATSC1pnumeric10 unique values
0 missing
ATSC2enumeric10 unique values
0 missing
ATSC2inumeric10 unique values
0 missing
ATSC2mnumeric10 unique values
0 missing
ATSC2snumeric10 unique values
0 missing
ATSC3enumeric10 unique values
0 missing
ATSC3inumeric9 unique values
0 missing
ATSC3mnumeric10 unique values
0 missing
ATSC3pnumeric10 unique values
0 missing
ATSC3snumeric10 unique values
0 missing
ATSC4enumeric10 unique values
0 missing
ATSC4inumeric10 unique values
0 missing
ATSC4mnumeric10 unique values
0 missing
ATSC4pnumeric10 unique values
0 missing
ATSC4snumeric10 unique values
0 missing
ATSC4vnumeric10 unique values
0 missing
ATSC5enumeric10 unique values
0 missing
ATSC5inumeric10 unique values
0 missing
ATSC5mnumeric10 unique values
0 missing
ATSC5pnumeric10 unique values
0 missing
ATSC5snumeric10 unique values
0 missing
ATSC5vnumeric10 unique values
0 missing
ATSC6enumeric10 unique values
0 missing
ATSC6inumeric10 unique values
0 missing
ATSC6mnumeric10 unique values
0 missing
ATSC6pnumeric10 unique values
0 missing
ATSC6snumeric10 unique values
0 missing
ATSC6vnumeric10 unique values
0 missing
ATSC7enumeric10 unique values
0 missing
ATSC7inumeric10 unique values
0 missing
ATSC7mnumeric10 unique values
0 missing
ATSC7pnumeric10 unique values
0 missing
ATSC7snumeric10 unique values
0 missing
ATSC7vnumeric10 unique values
0 missing
ATSC8enumeric10 unique values
0 missing
ATSC8inumeric10 unique values
0 missing
ATSC8mnumeric10 unique values
0 missing
ATSC8pnumeric10 unique values
0 missing
ATSC8snumeric10 unique values
0 missing
ATSC8vnumeric10 unique values
0 missing
BACnumeric5 unique values
0 missing
BBInumeric5 unique values
0 missing
BIC0numeric8 unique values
0 missing
BIC1numeric10 unique values
0 missing
BIC2numeric8 unique values
0 missing
BIC3numeric6 unique values
0 missing
BIC4numeric6 unique values
0 missing
BIC5numeric6 unique values
0 missing
BIDnumeric4 unique values
0 missing
BLInumeric10 unique values
0 missing
BLTA96numeric9 unique values
0 missing
BLTD48numeric9 unique values
0 missing
BLTF96numeric9 unique values
0 missing
C.numeric7 unique values
0 missing
C.001numeric2 unique values
0 missing
C.002numeric2 unique values
0 missing
C.003numeric2 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric3 unique values
0 missing
C.008numeric3 unique values
0 missing
C.016numeric2 unique values
0 missing
C.018numeric2 unique values
0 missing
C.030numeric2 unique values
0 missing
C.032numeric2 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_ANnumeric2 unique values
0 missing
CATS2D_01_LLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric3 unique values
0 missing
CATS2D_02_ALnumeric3 unique values
0 missing
CATS2D_02_APnumeric2 unique values
0 missing
CATS2D_02_DAnumeric3 unique values
0 missing
CATS2D_02_DLnumeric2 unique values
0 missing
CATS2D_02_NLnumeric2 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
10
Number of instances (rows) of the dataset.
NumberOfFeatures
164
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
163
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
3.16
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
0.89
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
25.77
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.91
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.53
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
0.95
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
12.17
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.16
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.07
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.76
Average class difference between consecutive instances.
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.
ClassEntropy
Entropy of the target attribute values.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.38
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
16.4
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.41
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.66
Second quartile (Median) of means 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.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
1.3
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
0.33
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.57
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.13
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
10
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-2.48
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
172.71
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
1.41
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
99.39
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.01
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.84
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.61
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3773
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3773
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3773
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3773
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3773
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3773
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3773
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3773
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3773
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3773
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3773
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3773
0 runs - estimation_procedure: 50 times Clustering
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