Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671613

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671613

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: CHEMBL1671613 (TID: 103900), and it has 75 rows and 175 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.

177 features

pXC50 (target)numeric59 unique values
0 missing
molecule_id (row identifier)nominal75 unique values
0 missing
ATSC6mnumeric73 unique values
0 missing
ATSC7vnumeric73 unique values
0 missing
ATSC7mnumeric74 unique values
0 missing
ATS7inumeric67 unique values
0 missing
ATS6inumeric65 unique values
0 missing
SpMin7_Bh.i.numeric41 unique values
0 missing
ATSC5mnumeric74 unique values
0 missing
SpMin7_Bh.s.numeric56 unique values
0 missing
SpMin7_Bh.e.numeric45 unique values
0 missing
SpMin6_Bh.v.numeric36 unique values
0 missing
ATS2inumeric55 unique values
0 missing
ATSC1vnumeric52 unique values
0 missing
nHnumeric11 unique values
0 missing
P_VSA_e_1numeric11 unique values
0 missing
P_VSA_m_1numeric11 unique values
0 missing
P_VSA_s_2numeric13 unique values
0 missing
P_VSA_v_1numeric11 unique values
0 missing
SpMin6_Bh.e.numeric37 unique values
0 missing
SpMin6_Bh.i.numeric42 unique values
0 missing
Eta_Cnumeric74 unique values
0 missing
ATS6enumeric64 unique values
0 missing
SpMin5_Bh.m.numeric57 unique values
0 missing
ATS5inumeric65 unique values
0 missing
ATS5enumeric64 unique values
0 missing
ATSC6vnumeric74 unique values
0 missing
SpMin8_Bh.v.numeric43 unique values
0 missing
ATS7enumeric67 unique values
0 missing
SpMin6_Bh.m.numeric52 unique values
0 missing
SpMin6_Bh.p.numeric50 unique values
0 missing
Eta_C_Anumeric65 unique values
0 missing
P_VSA_MR_1numeric17 unique values
0 missing
ATSC2inumeric54 unique values
0 missing
P_VSA_LogP_7numeric16 unique values
0 missing
ATSC2vnumeric57 unique values
0 missing
ATSC6pnumeric73 unique values
0 missing
SpMin7_Bh.p.numeric43 unique values
0 missing
P_VSA_p_1numeric14 unique values
0 missing
ATSC1inumeric53 unique values
0 missing
ATSC5vnumeric74 unique values
0 missing
SpMax5_Bh.m.numeric54 unique values
0 missing
X0solnumeric30 unique values
0 missing
ATSC7pnumeric74 unique values
0 missing
GGI3numeric21 unique values
0 missing
CATS2D_04_ALnumeric12 unique values
0 missing
ATSC1pnumeric51 unique values
0 missing
ATSC2pnumeric56 unique values
0 missing
ATSC8mnumeric74 unique values
0 missing
SpMax7_Bh.e.numeric57 unique values
0 missing
ATSC3inumeric58 unique values
0 missing
GATS1inumeric50 unique values
0 missing
ATS1mnumeric45 unique values
0 missing
SpMax7_Bh.p.numeric60 unique values
0 missing
ATS7mnumeric68 unique values
0 missing
GATS8vnumeric63 unique values
0 missing
Minumeric22 unique values
0 missing
MWnumeric54 unique values
0 missing
X0vnumeric56 unique values
0 missing
AACnumeric47 unique values
0 missing
AECCnumeric38 unique values
0 missing
ALOGPnumeric57 unique values
0 missing
ALOGP2numeric58 unique values
0 missing
AMRnumeric58 unique values
0 missing
AMWnumeric51 unique values
0 missing
ARRnumeric24 unique values
0 missing
ATS1enumeric47 unique values
0 missing
ATS1inumeric50 unique values
0 missing
ATS1pnumeric54 unique values
0 missing
ATS1snumeric57 unique values
0 missing
ATS1vnumeric51 unique values
0 missing
ATS2enumeric53 unique values
0 missing
ATS2mnumeric56 unique values
0 missing
ATS2pnumeric50 unique values
0 missing
ATS2snumeric64 unique values
0 missing
ATS2vnumeric52 unique values
0 missing
ATS3enumeric56 unique values
0 missing
ATS3inumeric56 unique values
0 missing
ATS3mnumeric63 unique values
0 missing
ATS3pnumeric63 unique values
0 missing
ATS3snumeric63 unique values
0 missing
ATS3vnumeric62 unique values
0 missing
ATS4enumeric64 unique values
0 missing
ATS4inumeric61 unique values
0 missing
ATS4mnumeric65 unique values
0 missing
ATS4pnumeric64 unique values
0 missing
ATS4snumeric71 unique values
0 missing
ATS4vnumeric66 unique values
0 missing
ATS5mnumeric64 unique values
0 missing
ATS5pnumeric67 unique values
0 missing
ATS5snumeric67 unique values
0 missing
ATS5vnumeric68 unique values
0 missing
ATS6mnumeric74 unique values
0 missing
ATS6pnumeric69 unique values
0 missing
ATS6snumeric69 unique values
0 missing
ATS6vnumeric70 unique values
0 missing
ATS7pnumeric67 unique values
0 missing
ATS7snumeric72 unique values
0 missing
ATS7vnumeric66 unique values
0 missing
ATS8enumeric72 unique values
0 missing
ATS8inumeric70 unique values
0 missing
ATS8mnumeric70 unique values
0 missing
ATS8pnumeric68 unique values
0 missing
ATS8snumeric69 unique values
0 missing
ATS8vnumeric68 unique values
0 missing
ATSC1enumeric34 unique values
0 missing
ATSC1mnumeric54 unique values
0 missing
ATSC1snumeric67 unique values
0 missing
ATSC2enumeric49 unique values
0 missing
ATSC2mnumeric57 unique values
0 missing
ATSC2snumeric71 unique values
0 missing
ATSC3enumeric62 unique values
0 missing
ATSC3mnumeric69 unique values
0 missing
ATSC3pnumeric69 unique values
0 missing
ATSC3snumeric73 unique values
0 missing
ATSC3vnumeric68 unique values
0 missing
ATSC4enumeric64 unique values
0 missing
ATSC4inumeric66 unique values
0 missing
ATSC4mnumeric73 unique values
0 missing
ATSC4pnumeric72 unique values
0 missing
ATSC4snumeric74 unique values
0 missing
ATSC4vnumeric73 unique values
0 missing
ATSC5enumeric68 unique values
0 missing
ATSC5inumeric68 unique values
0 missing
ATSC5pnumeric74 unique values
0 missing
ATSC5snumeric74 unique values
0 missing
ATSC6enumeric63 unique values
0 missing
ATSC6inumeric70 unique values
0 missing
ATSC6snumeric74 unique values
0 missing
ATSC7enumeric63 unique values
0 missing
ATSC7inumeric72 unique values
0 missing
ATSC7snumeric74 unique values
0 missing
ATSC8enumeric67 unique values
0 missing
ATSC8inumeric71 unique values
0 missing
ATSC8pnumeric73 unique values
0 missing
ATSC8snumeric74 unique values
0 missing
ATSC8vnumeric73 unique values
0 missing
BACnumeric21 unique values
0 missing
BBInumeric16 unique values
0 missing
BIC0numeric34 unique values
0 missing
BIC1numeric40 unique values
0 missing
BIC2numeric53 unique values
0 missing
BIC3numeric49 unique values
0 missing
BIC4numeric29 unique values
0 missing
BIC5numeric30 unique values
0 missing
BIDnumeric14 unique values
0 missing
BLInumeric46 unique values
0 missing
BLTA96numeric45 unique values
0 missing
BLTD48numeric45 unique values
0 missing
BLTF96numeric45 unique values
0 missing
C.numeric31 unique values
0 missing
C.001numeric4 unique values
0 missing
C.002numeric7 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric4 unique values
0 missing
C.008numeric2 unique values
0 missing
C.013numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.024numeric7 unique values
0 missing
C.025numeric5 unique values
0 missing
C.026numeric3 unique values
0 missing
C.027numeric3 unique values
0 missing
C.028numeric4 unique values
0 missing
C.029numeric2 unique values
0 missing
C.031numeric2 unique values
0 missing
C.034numeric2 unique values
0 missing
C.035numeric2 unique values
0 missing
C.037numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric3 unique values
0 missing
C.043numeric2 unique values
0 missing
CATS2D_01_AAnumeric2 unique values
0 missing
CATS2D_01_ANnumeric2 unique values
0 missing
CATS2D_01_DAnumeric2 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
CATS2D_01_LLnumeric11 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
75
Number of instances (rows) of the dataset.
NumberOfFeatures
177
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
176
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
2.36
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.15
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
0.59
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.12
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
2.81
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
0.14
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.58
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.19
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
75
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-5.84
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
426.56
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
1.72
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
99.44
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
10.93
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.16
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.56
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
8.66
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
0.7
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
32.59
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.53
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.4
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
1.12
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
3.58
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
20.04
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.24
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.1
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-CHEMBL1671613
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671613
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671613
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671613
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671613
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671613
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671613
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671613
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671613
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671613
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671613
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671613
0 runs - estimation_procedure: 50 times Clustering
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