Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1943

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1943

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL1943 (TID: 11195), and it has 53 rows and 304 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.

306 features

pXC50 (target)numeric46 unique values
0 missing
molecule_id (row identifier)nominal53 unique values
0 missing
CATS2D_05_APnumeric4 unique values
0 missing
SpMaxA_EA.ed.numeric27 unique values
0 missing
CATS2D_05_DAnumeric10 unique values
0 missing
SIC4numeric35 unique values
0 missing
CATS2D_05_DDnumeric4 unique values
0 missing
ATS2snumeric46 unique values
0 missing
CATS2D_05_DNnumeric3 unique values
0 missing
ATS3snumeric47 unique values
0 missing
CATS2D_05_DPnumeric3 unique values
0 missing
ATS5snumeric49 unique values
0 missing
CATS2D_05_LLnumeric7 unique values
0 missing
ATSC4pnumeric52 unique values
0 missing
CATS2D_05_NLnumeric4 unique values
0 missing
CATS2D_07_DDnumeric7 unique values
0 missing
CATS2D_05_PLnumeric6 unique values
0 missing
CATS2D_07_DPnumeric4 unique values
0 missing
CATS2D_06_AAnumeric7 unique values
0 missing
Eig05_AEA.ed.numeric25 unique values
0 missing
CATS2D_06_ALnumeric14 unique values
0 missing
Eig05_AEA.ri.numeric41 unique values
0 missing
CATS2D_06_ANnumeric2 unique values
0 missing
Eig05_EAnumeric34 unique values
0 missing
CATS2D_06_APnumeric4 unique values
0 missing
Eig05_EA.ed.numeric35 unique values
0 missing
CATS2D_06_DAnumeric11 unique values
0 missing
Eig05_EA.ri.numeric41 unique values
0 missing
CATS2D_06_DDnumeric10 unique values
0 missing
Eig07_EA.bo.numeric33 unique values
0 missing
CATS2D_06_DLnumeric13 unique values
0 missing
Eig08_EA.bo.numeric29 unique values
0 missing
CATS2D_06_DNnumeric3 unique values
0 missing
Eig09_AEA.dm.numeric34 unique values
0 missing
CATS2D_06_DPnumeric6 unique values
0 missing
Eig09_AEA.ri.numeric35 unique values
0 missing
CATS2D_06_LLnumeric10 unique values
0 missing
Eig11_AEA.dm.numeric34 unique values
0 missing
CATS2D_06_NLnumeric3 unique values
0 missing
Eig12_AEA.dm.numeric28 unique values
0 missing
CATS2D_06_PLnumeric4 unique values
0 missing
Eig12_AEA.ed.numeric37 unique values
0 missing
CATS2D_06_PPnumeric2 unique values
0 missing
Eig12_EA.ed.numeric38 unique values
0 missing
CATS2D_07_AAnumeric5 unique values
0 missing
Eig13_AEA.ed.numeric33 unique values
0 missing
CATS2D_07_ALnumeric14 unique values
0 missing
Eig13_EAnumeric25 unique values
0 missing
CATS2D_07_ANnumeric4 unique values
0 missing
Eig13_EA.ed.numeric27 unique values
0 missing
CATS2D_07_APnumeric5 unique values
0 missing
Eig14_AEA.dm.numeric28 unique values
0 missing
CATS2D_07_DAnumeric8 unique values
0 missing
Eig14_AEA.ri.numeric40 unique values
0 missing
CATS2D_07_DLnumeric11 unique values
0 missing
Eig14_EAnumeric34 unique values
0 missing
CATS2D_07_DNnumeric3 unique values
0 missing
Eig14_EA.ri.numeric38 unique values
0 missing
CATS2D_07_LLnumeric12 unique values
0 missing
Eta_C_Anumeric49 unique values
0 missing
CATS2D_07_NLnumeric3 unique values
0 missing
GGI10numeric34 unique values
0 missing
CATS2D_07_PLnumeric3 unique values
0 missing
GGI9numeric38 unique values
0 missing
CATS2D_07_PNnumeric3 unique values
0 missing
nCsp3numeric16 unique values
0 missing
CATS2D_08_AAnumeric9 unique values
0 missing
PHInumeric49 unique values
0 missing
CATS2D_08_ALnumeric14 unique values
0 missing
Psi_i_snumeric44 unique values
0 missing
CATS2D_08_ANnumeric3 unique values
0 missing
P_VSA_MR_5numeric40 unique values
0 missing
CATS2D_08_APnumeric7 unique values
0 missing
S3Knumeric49 unique values
0 missing
CATS2D_08_DAnumeric13 unique values
0 missing
SM07_AEA.dm.numeric25 unique values
0 missing
CATS2D_08_DDnumeric6 unique values
0 missing
SM07_AEA.ri.numeric38 unique values
0 missing
CATS2D_08_DLnumeric10 unique values
0 missing
SM08_AEA.dm.numeric34 unique values
0 missing
CATS2D_08_DNnumeric4 unique values
0 missing
SM08_AEA.ri.numeric27 unique values
0 missing
CATS2D_08_DPnumeric4 unique values
0 missing
SM13_AEA.bo.numeric34 unique values
0 missing
CATS2D_08_LLnumeric16 unique values
0 missing
SM14_AEA.dm.numeric35 unique values
0 missing
CATS2D_08_NLnumeric4 unique values
0 missing
SpMax8_Bh.e.numeric41 unique values
0 missing
CATS2D_08_PLnumeric6 unique values
0 missing
SpMax8_Bh.p.numeric41 unique values
0 missing
CATS2D_09_AAnumeric7 unique values
0 missing
SpMax8_Bh.v.numeric42 unique values
0 missing
CATS2D_09_ALnumeric14 unique values
0 missing
SpMin8_Bh.i.numeric42 unique values
0 missing
CATS2D_09_ANnumeric2 unique values
0 missing
SssNHnumeric50 unique values
0 missing
CATS2D_09_APnumeric4 unique values
0 missing
ATS3inumeric46 unique values
0 missing
CATS2D_09_DAnumeric12 unique values
0 missing
ATSC3mnumeric52 unique values
0 missing
CIC3numeric48 unique values
0 missing
SsCH3numeric52 unique values
0 missing
X5vnumeric49 unique values
0 missing
ATS1vnumeric43 unique values
0 missing
ATS2pnumeric48 unique values
0 missing
ATS2vnumeric47 unique values
0 missing
ATS3pnumeric49 unique values
0 missing
ATS4pnumeric43 unique values
0 missing
CATS2D_05_DLnumeric14 unique values
0 missing
Eig08_AEA.dm.numeric31 unique values
0 missing
GATS8inumeric49 unique values
0 missing
GATS8pnumeric46 unique values
0 missing
nCnumeric17 unique values
0 missing
NsCH3numeric10 unique values
0 missing
P_VSA_LogP_1numeric19 unique values
0 missing
P_VSA_LogP_7numeric26 unique values
0 missing
P_VSA_s_3numeric48 unique values
0 missing
SpMax3_Bh.m.numeric40 unique values
0 missing
SpMax4_Bh.m.numeric45 unique values
0 missing
SpMax5_Bh.m.numeric39 unique values
0 missing
SpMax6_Bh.m.numeric48 unique values
0 missing
SpMax7_Bh.m.numeric38 unique values
0 missing
SpMax8_Bh.m.numeric42 unique values
0 missing
SpMin7_Bh.p.numeric26 unique values
0 missing
X4vnumeric51 unique values
0 missing
Eta_Lnumeric52 unique values
0 missing
ATSC7vnumeric52 unique values
0 missing
S2Knumeric49 unique values
0 missing
SpMax7_Bh.i.numeric26 unique values
0 missing
SpMax8_Bh.i.numeric41 unique values
0 missing
SpMin8_Bh.e.numeric43 unique values
0 missing
SpMin8_Bh.v.numeric43 unique values
0 missing
SIC3numeric38 unique values
0 missing
GATS1inumeric49 unique values
0 missing
ATS7enumeric47 unique values
0 missing
ATS7inumeric45 unique values
0 missing
ATS8enumeric48 unique values
0 missing
ATS8inumeric47 unique values
0 missing
ATS8mnumeric50 unique values
0 missing
ATS8pnumeric48 unique values
0 missing
ATS8vnumeric48 unique values
0 missing
ATSC8mnumeric52 unique values
0 missing
ATSC8vnumeric52 unique values
0 missing
S1Knumeric47 unique values
0 missing
SpMin8_Bh.p.numeric39 unique values
0 missing
ATS3enumeric48 unique values
0 missing
ATS3vnumeric49 unique values
0 missing
CIC1numeric50 unique values
0 missing
AACnumeric44 unique values
0 missing
AECCnumeric38 unique values
0 missing
ALOGPnumeric52 unique values
0 missing
ALOGP2numeric52 unique values
0 missing
AMRnumeric52 unique values
0 missing
AMWnumeric47 unique values
0 missing
ARRnumeric26 unique values
0 missing
ATS1enumeric46 unique values
0 missing
ATS1inumeric46 unique values
0 missing
ATS1mnumeric47 unique values
0 missing
ATS1pnumeric48 unique values
0 missing
ATS1snumeric45 unique values
0 missing
ATS2enumeric47 unique values
0 missing
ATS2inumeric48 unique values
0 missing
ATS2mnumeric49 unique values
0 missing
ATS3mnumeric44 unique values
0 missing
ATS4enumeric49 unique values
0 missing
ATS4inumeric48 unique values
0 missing
ATS4mnumeric48 unique values
0 missing
ATS4snumeric44 unique values
0 missing
ATS4vnumeric50 unique values
0 missing
ATS5enumeric46 unique values
0 missing
ATS5inumeric48 unique values
0 missing
ATS5mnumeric49 unique values
0 missing
ATS5pnumeric48 unique values
0 missing
ATS5vnumeric49 unique values
0 missing
ATS6enumeric46 unique values
0 missing
ATS6inumeric46 unique values
0 missing
ATS6mnumeric45 unique values
0 missing
ATS6pnumeric51 unique values
0 missing
ATS6snumeric48 unique values
0 missing
ATS6vnumeric48 unique values
0 missing
ATS7mnumeric50 unique values
0 missing
ATS7pnumeric46 unique values
0 missing
ATS7snumeric46 unique values
0 missing
ATS7vnumeric47 unique values
0 missing
ATS8snumeric45 unique values
0 missing
ATSC1enumeric44 unique values
0 missing
ATSC1inumeric47 unique values
0 missing
ATSC1mnumeric50 unique values
0 missing
ATSC1pnumeric48 unique values
0 missing
ATSC1snumeric51 unique values
0 missing
ATSC1vnumeric50 unique values
0 missing
ATSC2enumeric50 unique values
0 missing
ATSC2inumeric45 unique values
0 missing
ATSC2mnumeric51 unique values
0 missing
ATSC2pnumeric52 unique values
0 missing
ATSC2snumeric52 unique values
0 missing
ATSC2vnumeric52 unique values
0 missing
ATSC3enumeric51 unique values
0 missing
ATSC3inumeric48 unique values
0 missing
ATSC3pnumeric52 unique values
0 missing
ATSC3snumeric51 unique values
0 missing
ATSC3vnumeric51 unique values
0 missing
ATSC4enumeric51 unique values
0 missing
ATSC4inumeric52 unique values
0 missing
ATSC4mnumeric52 unique values
0 missing
ATSC4snumeric52 unique values
0 missing
ATSC4vnumeric52 unique values
0 missing
ATSC5enumeric51 unique values
0 missing
ATSC5inumeric50 unique values
0 missing
ATSC5mnumeric52 unique values
0 missing
ATSC5pnumeric52 unique values
0 missing
ATSC5snumeric52 unique values
0 missing
ATSC5vnumeric52 unique values
0 missing
ATSC6enumeric47 unique values
0 missing
ATSC6inumeric50 unique values
0 missing
ATSC6mnumeric52 unique values
0 missing
ATSC6pnumeric52 unique values
0 missing
ATSC6snumeric52 unique values
0 missing
ATSC6vnumeric51 unique values
0 missing
ATSC7enumeric52 unique values
0 missing
ATSC7inumeric49 unique values
0 missing
ATSC7mnumeric52 unique values
0 missing
ATSC7pnumeric52 unique values
0 missing
ATSC7snumeric52 unique values
0 missing
ATSC8enumeric52 unique values
0 missing
ATSC8inumeric50 unique values
0 missing
ATSC8pnumeric52 unique values
0 missing
ATSC8snumeric52 unique values
0 missing
BACnumeric35 unique values
0 missing
BBInumeric21 unique values
0 missing
BIC0numeric27 unique values
0 missing
BIC1numeric40 unique values
0 missing
BIC2numeric40 unique values
0 missing
BIC3numeric39 unique values
0 missing
BIC4numeric39 unique values
0 missing
BIC5numeric36 unique values
0 missing
BIDnumeric21 unique values
0 missing
BLInumeric43 unique values
0 missing
BLTA96numeric45 unique values
0 missing
BLTD48numeric45 unique values
0 missing
BLTF96numeric46 unique values
0 missing
C.numeric25 unique values
0 missing
C.001numeric10 unique values
0 missing
C.002numeric11 unique values
0 missing
C.003numeric4 unique values
0 missing
C.005numeric4 unique values
0 missing
C.006numeric6 unique values
0 missing
C.008numeric7 unique values
0 missing
C.011numeric2 unique values
0 missing
C.024numeric10 unique values
0 missing
C.025numeric7 unique values
0 missing
C.026numeric3 unique values
0 missing
C.027numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.034numeric2 unique values
0 missing
C.038numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric9 unique values
0 missing
C.041numeric3 unique values
0 missing
CATS2D_00_DDnumeric6 unique values
0 missing
CATS2D_00_DPnumeric6 unique values
0 missing
CATS2D_00_PPnumeric6 unique values
0 missing
CATS2D_01_AAnumeric2 unique values
0 missing
CATS2D_01_ANnumeric4 unique values
0 missing
CATS2D_01_DNnumeric4 unique values
0 missing
CATS2D_01_LLnumeric14 unique values
0 missing
CATS2D_01_NLnumeric3 unique values
0 missing
CATS2D_02_AAnumeric4 unique values
0 missing
CATS2D_02_ALnumeric9 unique values
0 missing
CATS2D_02_APnumeric4 unique values
0 missing
CATS2D_02_DAnumeric8 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
CATS2D_02_DLnumeric10 unique values
0 missing
CATS2D_02_DNnumeric2 unique values
0 missing
CATS2D_02_DPnumeric2 unique values
0 missing
CATS2D_02_LLnumeric17 unique values
0 missing
CATS2D_02_NLnumeric4 unique values
0 missing
CATS2D_02_PLnumeric4 unique values
0 missing
CATS2D_02_PPnumeric2 unique values
0 missing
CATS2D_03_AAnumeric2 unique values
0 missing
CATS2D_03_ALnumeric12 unique values
0 missing
CATS2D_03_ANnumeric2 unique values
0 missing
CATS2D_03_APnumeric3 unique values
0 missing
CATS2D_03_DAnumeric8 unique values
0 missing
CATS2D_03_DDnumeric8 unique values
0 missing
CATS2D_03_DLnumeric11 unique values
0 missing
CATS2D_03_DNnumeric3 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
CATS2D_03_LLnumeric15 unique values
0 missing
CATS2D_03_NLnumeric4 unique values
0 missing
CATS2D_03_PLnumeric5 unique values
0 missing
CATS2D_04_AAnumeric3 unique values
0 missing
CATS2D_04_ALnumeric12 unique values
0 missing
CATS2D_04_ANnumeric4 unique values
0 missing
CATS2D_04_DAnumeric5 unique values
0 missing
CATS2D_04_DDnumeric5 unique values
0 missing
CATS2D_04_DLnumeric9 unique values
0 missing
CATS2D_04_DNnumeric3 unique values
0 missing
CATS2D_04_DPnumeric2 unique values
0 missing
CATS2D_04_LLnumeric9 unique values
0 missing
CATS2D_04_NLnumeric4 unique values
0 missing
CATS2D_04_PLnumeric5 unique values
0 missing
CATS2D_04_PNnumeric2 unique values
0 missing
CATS2D_05_AAnumeric9 unique values
0 missing
CATS2D_05_ALnumeric12 unique values
0 missing
CATS2D_05_ANnumeric4 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
53
Number of instances (rows) of the dataset.
NumberOfFeatures
306
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
305
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.94
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
7.13
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
16.74
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
1.59
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.31
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.56
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
4.79
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
5.77
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
2.26
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.44
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.
MeanStdDevOfNumericAtts
8.5
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
2.22
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.07
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.73
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
53
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-1.4
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
472.45
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
8.79
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
99.67
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.7
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.48
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.33
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
7.28
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
2.85
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
323.02
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
2.53
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.17
Third quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1943
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1943
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1943
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1943
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1943
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1943
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1943
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1943
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1943
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1943
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1943
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1943
0 runs - estimation_procedure: 50 times Clustering
Define a new task