Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2592

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2592

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: CHEMBL2592 (TID: 12854), and it has 62 rows and 375 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.

377 features

pXC50 (target)numeric54 unique values
0 missing
molecule_id (row identifier)nominal62 unique values
0 missing
CATS2D_05_DAnumeric4 unique values
0 missing
SpMAD_EA.dm.numeric44 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
PCRnumeric47 unique values
0 missing
CATS2D_05_DLnumeric8 unique values
0 missing
Eig07_AEA.ri.numeric48 unique values
0 missing
CATS2D_05_DPnumeric2 unique values
0 missing
Eig07_EAnumeric46 unique values
0 missing
CATS2D_05_LLnumeric15 unique values
0 missing
SM15_AEA.bo.numeric46 unique values
0 missing
CATS2D_05_PLnumeric3 unique values
0 missing
TIEnumeric58 unique values
0 missing
CATS2D_06_AAnumeric4 unique values
0 missing
CATS2D_08_PLnumeric5 unique values
0 missing
CATS2D_06_ALnumeric15 unique values
0 missing
Eig05_AEA.ed.numeric47 unique values
0 missing
CATS2D_06_APnumeric2 unique values
0 missing
Eig05_AEA.bo.numeric53 unique values
0 missing
CATS2D_06_DAnumeric4 unique values
0 missing
Eig05_EA.bo.numeric51 unique values
0 missing
CATS2D_06_DDnumeric3 unique values
0 missing
SM15_AEA.ri.numeric51 unique values
0 missing
CATS2D_06_DLnumeric6 unique values
0 missing
SpMax5_Bh.m.numeric54 unique values
0 missing
CATS2D_06_DPnumeric2 unique values
0 missing
SpMax3_Bh.v.numeric51 unique values
0 missing
CATS2D_06_LLnumeric9 unique values
0 missing
SpMax3_Bh.p.numeric48 unique values
0 missing
CATS2D_06_PLnumeric4 unique values
0 missing
JGI3numeric27 unique values
0 missing
CATS2D_07_AAnumeric3 unique values
0 missing
Eig05_EA.ri.numeric54 unique values
0 missing
CATS2D_07_ALnumeric9 unique values
0 missing
GGI5numeric48 unique values
0 missing
CATS2D_07_APnumeric2 unique values
0 missing
Eig05_EA.ed.numeric49 unique values
0 missing
CATS2D_07_DAnumeric4 unique values
0 missing
SM14_AEA.dm.numeric49 unique values
0 missing
CATS2D_07_DDnumeric2 unique values
0 missing
SM02_AEA.bo.numeric47 unique values
0 missing
CATS2D_07_DLnumeric6 unique values
0 missing
SM03_AEA.bo.numeric49 unique values
0 missing
CATS2D_07_DPnumeric2 unique values
0 missing
SpAD_EA.bo.numeric53 unique values
0 missing
CATS2D_07_LLnumeric12 unique values
0 missing
GGI8numeric43 unique values
0 missing
CATS2D_07_PLnumeric5 unique values
0 missing
SpMax8_Bh.e.numeric50 unique values
0 missing
CATS2D_08_AAnumeric3 unique values
0 missing
SpMax3_Bh.e.numeric50 unique values
0 missing
CATS2D_08_ALnumeric12 unique values
0 missing
Eig04_AEA.ri.numeric53 unique values
0 missing
CATS2D_08_APnumeric2 unique values
0 missing
Eig04_EAnumeric49 unique values
0 missing
CATS2D_08_DAnumeric3 unique values
0 missing
SM12_AEA.bo.numeric49 unique values
0 missing
CATS2D_08_DDnumeric2 unique values
0 missing
Eta_Bnumeric42 unique values
0 missing
CATS2D_08_DLnumeric5 unique values
0 missing
Eig03_AEA.bo.numeric49 unique values
0 missing
CATS2D_08_DPnumeric2 unique values
0 missing
SM04_AEA.bo.numeric51 unique values
0 missing
CATS2D_08_LLnumeric12 unique values
0 missing
ATS5mnumeric56 unique values
0 missing
CATS2D_09_AAnumeric4 unique values
0 missing
ATS6mnumeric56 unique values
0 missing
CATS2D_09_ALnumeric9 unique values
0 missing
Eig04_EA.ri.numeric53 unique values
0 missing
CATS2D_09_APnumeric2 unique values
0 missing
Eig03_EA.ri.numeric51 unique values
0 missing
CATS2D_09_DAnumeric3 unique values
0 missing
ATS2mnumeric53 unique values
0 missing
CATS2D_09_DDnumeric2 unique values
0 missing
ATS3mnumeric55 unique values
0 missing
CATS2D_09_DLnumeric6 unique values
0 missing
ATS4mnumeric57 unique values
0 missing
CATS2D_09_DPnumeric2 unique values
0 missing
ATSC4inumeric58 unique values
0 missing
CATS2D_09_LLnumeric12 unique values
0 missing
HDcpxnumeric45 unique values
0 missing
CATS2D_09_PLnumeric3 unique values
0 missing
ON0numeric38 unique values
0 missing
CENTnumeric51 unique values
0 missing
Psi_e_1numeric57 unique values
0 missing
Chi0_AEA.bo.numeric51 unique values
0 missing
SpAD_AEA.ed.numeric52 unique values
0 missing
Chi0_AEA.dm.numeric51 unique values
0 missing
SpMax4_Bh.m.numeric56 unique values
0 missing
Chi0_AEA.ed.numeric51 unique values
0 missing
ZM1Madnumeric55 unique values
0 missing
Chi0_AEA.ri.numeric51 unique values
0 missing
ZM2Madnumeric56 unique values
0 missing
Chi0_EAnumeric51 unique values
0 missing
Eig08_AEA.bo.numeric48 unique values
0 missing
Chi0_EA.bo.numeric52 unique values
0 missing
SsFnumeric12 unique values
0 missing
Chi0_EA.dm.numeric45 unique values
0 missing
ATS5snumeric57 unique values
0 missing
Chi0_EA.ed.numeric52 unique values
0 missing
SPInumeric52 unique values
0 missing
Chi0_EA.ri.numeric56 unique values
0 missing
AMRnumeric55 unique values
0 missing
Chi1_AEA.bo.numeric52 unique values
0 missing
ATS7pnumeric56 unique values
0 missing
Chi1_AEA.dm.numeric52 unique values
0 missing
ATS7vnumeric57 unique values
0 missing
Chi1_AEA.ed.numeric52 unique values
0 missing
ATSC6inumeric56 unique values
0 missing
Chi1_AEA.ri.numeric52 unique values
0 missing
ATSC8pnumeric58 unique values
0 missing
Chi1_EAnumeric52 unique values
0 missing
Eig04_AEA.bo.numeric51 unique values
0 missing
Chi1_EA.bo.numeric53 unique values
0 missing
Eig11_AEA.ed.numeric46 unique values
0 missing
Chi1_EA.dm.numeric45 unique values
0 missing
Eta_alphanumeric50 unique values
0 missing
Chi1_EA.ed.numeric51 unique values
0 missing
Psi_i_snumeric54 unique values
0 missing
Chi1_EA.ri.numeric58 unique values
0 missing
SpMax4_Bh.p.numeric48 unique values
0 missing
CIC0numeric52 unique values
0 missing
SpMax7_Bh.p.numeric44 unique values
0 missing
CIC1numeric53 unique values
0 missing
SpMax7_Bh.v.numeric49 unique values
0 missing
CIC2numeric52 unique values
0 missing
VvdwZAZnumeric54 unique values
0 missing
CIC3numeric50 unique values
0 missing
ATS3snumeric55 unique values
0 missing
CIC4numeric49 unique values
0 missing
SpMax4_Bh.v.numeric52 unique values
0 missing
CIC5numeric49 unique values
0 missing
GGI6numeric48 unique values
0 missing
CIDnumeric50 unique values
0 missing
SpMax6_Bh.s.numeric54 unique values
0 missing
Cl.086numeric2 unique values
0 missing
Eig02_AEA.ri.numeric51 unique values
0 missing
Cl.089numeric2 unique values
0 missing
Eig02_EAnumeric48 unique values
0 missing
CMC.50numeric2 unique values
0 missing
Eig02_EA.ri.numeric53 unique values
0 missing
CMC.80numeric2 unique values
0 missing
SM10_AEA.bo.numeric48 unique values
0 missing
CSInumeric50 unique values
0 missing
Eig05_EAnumeric48 unique values
0 missing
DBInumeric24 unique values
0 missing
SM13_AEA.bo.numeric48 unique values
0 missing
D.Dtr05numeric46 unique values
0 missing
ATS1snumeric54 unique values
0 missing
D.Dtr06numeric52 unique values
0 missing
ATS6snumeric58 unique values
0 missing
D.Dtr07numeric3 unique values
0 missing
ATS7snumeric55 unique values
0 missing
D.Dtr09numeric43 unique values
0 missing
BIDnumeric34 unique values
0 missing
D.Dtr10numeric6 unique values
0 missing
Eig08_AEA.dm.numeric50 unique values
0 missing
D.Dtr11numeric2 unique values
0 missing
IDMnumeric51 unique values
0 missing
D.Dtr12numeric2 unique values
0 missing
Polnumeric31 unique values
0 missing
DECCnumeric51 unique values
0 missing
SM04_EA.ri.numeric55 unique values
0 missing
DELSnumeric58 unique values
0 missing
X0numeric48 unique values
0 missing
Depressant.50numeric2 unique values
0 missing
X0solnumeric49 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
X3numeric52 unique values
0 missing
DLS_01numeric2 unique values
0 missing
X3solnumeric51 unique values
0 missing
DLS_02numeric3 unique values
0 missing
X5numeric52 unique values
0 missing
DLS_03numeric3 unique values
0 missing
X5solnumeric52 unique values
0 missing
DLS_04numeric5 unique values
0 missing
Eig04_AEA.dm.numeric54 unique values
0 missing
DLS_05numeric3 unique values
0 missing
Eig05_AEA.ri.numeric53 unique values
0 missing
DLS_06numeric2 unique values
0 missing
AACnumeric51 unique values
0 missing
DLS_07numeric2 unique values
0 missing
AECCnumeric50 unique values
0 missing
DLS_consnumeric16 unique values
0 missing
ALOGPnumeric55 unique values
0 missing
Dznumeric45 unique values
0 missing
ALOGP2numeric55 unique values
0 missing
ECCnumeric46 unique values
0 missing
AMWnumeric54 unique values
0 missing
Eig01_AEA.bo.numeric39 unique values
0 missing
ARRnumeric35 unique values
0 missing
Eig01_AEA.dm.numeric40 unique values
0 missing
ATS1enumeric53 unique values
0 missing
Eig01_AEA.ed.numeric34 unique values
0 missing
ATS1inumeric50 unique values
0 missing
Eig01_AEA.ri.numeric39 unique values
0 missing
ATS1mnumeric51 unique values
0 missing
Eig01_EAnumeric43 unique values
0 missing
ATS1pnumeric53 unique values
0 missing
Eig01_EA.bo.numeric37 unique values
0 missing
ATS1vnumeric52 unique values
0 missing
Eig01_EA.dm.numeric19 unique values
0 missing
ATS2enumeric55 unique values
0 missing
Eig01_EA.ed.numeric39 unique values
0 missing
ATS2inumeric54 unique values
0 missing
Eig01_EA.ri.numeric38 unique values
0 missing
ATS2pnumeric55 unique values
0 missing
Eig02_AEA.bo.numeric47 unique values
0 missing
ATS2snumeric56 unique values
0 missing
Eig02_AEA.dm.numeric42 unique values
0 missing
ATS2vnumeric54 unique values
0 missing
Eig02_AEA.ed.numeric45 unique values
0 missing
ATS3enumeric54 unique values
0 missing
Eig02_EA.bo.numeric47 unique values
0 missing
ATS3inumeric55 unique values
0 missing
Eig02_EA.dm.numeric17 unique values
0 missing
ATS3pnumeric54 unique values
0 missing
Eig02_EA.ed.numeric48 unique values
0 missing
ATS3vnumeric56 unique values
0 missing
Eig03_AEA.dm.numeric53 unique values
0 missing
ATS4enumeric55 unique values
0 missing
Eig03_AEA.ed.numeric42 unique values
0 missing
ATS4inumeric53 unique values
0 missing
Eig03_AEA.ri.numeric51 unique values
0 missing
ATS4pnumeric56 unique values
0 missing
Eig03_EAnumeric44 unique values
0 missing
ATS4snumeric55 unique values
0 missing
Eig03_EA.bo.numeric50 unique values
0 missing
ATS4vnumeric55 unique values
0 missing
Eig03_EA.dm.numeric14 unique values
0 missing
ATS5enumeric56 unique values
0 missing
Eig03_EA.ed.numeric46 unique values
0 missing
ATS5inumeric57 unique values
0 missing
Eig04_AEA.ed.numeric48 unique values
0 missing
ATS5pnumeric58 unique values
0 missing
Eig04_EA.bo.numeric50 unique values
0 missing
ATS5vnumeric58 unique values
0 missing
Eig04_EA.dm.numeric12 unique values
0 missing
ATS6enumeric58 unique values
0 missing
Eig04_EA.ed.numeric49 unique values
0 missing
ATS6inumeric55 unique values
0 missing
ATS6pnumeric56 unique values
0 missing
ATS6vnumeric56 unique values
0 missing
ATS7enumeric57 unique values
0 missing
ATS7inumeric56 unique values
0 missing
ATS7mnumeric58 unique values
0 missing
ATS8enumeric58 unique values
0 missing
ATS8inumeric57 unique values
0 missing
ATS8mnumeric58 unique values
0 missing
ATS8pnumeric58 unique values
0 missing
ATS8snumeric57 unique values
0 missing
ATS8vnumeric55 unique values
0 missing
ATSC1enumeric44 unique values
0 missing
ATSC1inumeric54 unique values
0 missing
ATSC1mnumeric53 unique values
0 missing
ATSC1pnumeric54 unique values
0 missing
ATSC1snumeric56 unique values
0 missing
ATSC1vnumeric54 unique values
0 missing
ATSC2enumeric51 unique values
0 missing
ATSC2inumeric54 unique values
0 missing
ATSC2mnumeric55 unique values
0 missing
ATSC2pnumeric55 unique values
0 missing
ATSC2snumeric57 unique values
0 missing
ATSC2vnumeric55 unique values
0 missing
ATSC3enumeric50 unique values
0 missing
ATSC3inumeric55 unique values
0 missing
ATSC3mnumeric56 unique values
0 missing
ATSC3pnumeric55 unique values
0 missing
ATSC3snumeric58 unique values
0 missing
ATSC3vnumeric56 unique values
0 missing
ATSC4enumeric53 unique values
0 missing
ATSC4mnumeric58 unique values
0 missing
ATSC4pnumeric57 unique values
0 missing
ATSC4snumeric58 unique values
0 missing
ATSC4vnumeric57 unique values
0 missing
ATSC5enumeric55 unique values
0 missing
ATSC5inumeric58 unique values
0 missing
ATSC5mnumeric58 unique values
0 missing
ATSC5pnumeric58 unique values
0 missing
ATSC5snumeric58 unique values
0 missing
ATSC5vnumeric58 unique values
0 missing
ATSC6enumeric56 unique values
0 missing
ATSC6mnumeric58 unique values
0 missing
ATSC6pnumeric58 unique values
0 missing
ATSC6snumeric58 unique values
0 missing
ATSC6vnumeric57 unique values
0 missing
ATSC7enumeric56 unique values
0 missing
ATSC7inumeric57 unique values
0 missing
ATSC7mnumeric58 unique values
0 missing
ATSC7pnumeric58 unique values
0 missing
ATSC7snumeric58 unique values
0 missing
ATSC7vnumeric58 unique values
0 missing
ATSC8enumeric55 unique values
0 missing
ATSC8inumeric56 unique values
0 missing
ATSC8mnumeric58 unique values
0 missing
ATSC8snumeric58 unique values
0 missing
ATSC8vnumeric58 unique values
0 missing
BACnumeric23 unique values
0 missing
BBInumeric28 unique values
0 missing
BIC0numeric45 unique values
0 missing
BIC1numeric45 unique values
0 missing
BIC2numeric44 unique values
0 missing
BIC3numeric44 unique values
0 missing
BIC4numeric40 unique values
0 missing
BIC5numeric40 unique values
0 missing
BLInumeric50 unique values
0 missing
BLTA96numeric47 unique values
0 missing
BLTD48numeric45 unique values
0 missing
BLTF96numeric46 unique values
0 missing
Br.094numeric2 unique values
0 missing
C.numeric32 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric9 unique values
0 missing
C.003numeric3 unique values
0 missing
C.005numeric4 unique values
0 missing
C.006numeric7 unique values
0 missing
C.007numeric2 unique values
0 missing
C.008numeric4 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.021numeric2 unique values
0 missing
C.022numeric3 unique values
0 missing
C.024numeric11 unique values
0 missing
C.025numeric5 unique values
0 missing
C.026numeric5 unique values
0 missing
C.027numeric2 unique values
0 missing
C.028numeric3 unique values
0 missing
C.029numeric2 unique values
0 missing
C.030numeric2 unique values
0 missing
C.031numeric2 unique values
0 missing
C.033numeric3 unique values
0 missing
C.034numeric3 unique values
0 missing
C.035numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric4 unique values
0 missing
C.041numeric3 unique values
0 missing
C.042numeric2 unique values
0 missing
C.043numeric3 unique values
0 missing
C.044numeric2 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_AAnumeric3 unique values
0 missing
CATS2D_01_LLnumeric13 unique values
0 missing
CATS2D_02_AAnumeric7 unique values
0 missing
CATS2D_02_ALnumeric11 unique values
0 missing
CATS2D_02_APnumeric3 unique values
0 missing
CATS2D_02_DAnumeric4 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
CATS2D_02_DLnumeric6 unique values
0 missing
CATS2D_02_LLnumeric15 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_03_AAnumeric5 unique values
0 missing
CATS2D_03_ALnumeric12 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
CATS2D_03_DAnumeric4 unique values
0 missing
CATS2D_03_DDnumeric3 unique values
0 missing
CATS2D_03_DLnumeric9 unique values
0 missing
CATS2D_03_LLnumeric16 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_04_AAnumeric7 unique values
0 missing
CATS2D_04_ALnumeric14 unique values
0 missing
CATS2D_04_APnumeric2 unique values
0 missing
CATS2D_04_DAnumeric5 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric9 unique values
0 missing
CATS2D_04_LLnumeric10 unique values
0 missing
CATS2D_04_PLnumeric3 unique values
0 missing
CATS2D_05_AAnumeric4 unique values
0 missing
CATS2D_05_ALnumeric16 unique values
0 missing
CATS2D_05_APnumeric2 unique values
0 missing

62 properties

62
Number of instances (rows) of the dataset.
377
Number of attributes (columns) of the dataset.
0
Number of distinct values of the target attribute (if it is nominal).
0
Number of missing values in the dataset.
0
Number of instances with at least one value missing.
376
Number of numeric attributes.
1
Number of nominal attributes.
6
Mean standard deviation of attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Percentage of instances belonging to the most frequent class.
Minimal entropy among attributes.
0.1
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-2.03
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.52
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-4.16
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
62
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
3.36
Third quartile of kurtosis among attributes of the numeric type.
959.56
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.73
Percentage of numeric attributes.
5.99
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-3.25
Minimum skewness among attributes of the numeric type.
0.27
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
The maximum number of distinct values among attributes of the nominal type.
0.01
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
1.02
Third quartile of skewness among attributes of the numeric type.
7.87
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.05
First quartile of kurtosis among attributes of the numeric type.
2.58
Third quartile of standard deviation of attributes of the numeric type.
635.3
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0.67
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
5.57
Mean kurtosis among attributes of the numeric type.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
13.21
Mean of means among attributes of the numeric type.
-0.73
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.27
First quartile of standard deviation of attributes of the numeric type.
0.01
Average class difference between consecutive instances.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Second quartile (Median) of entropy among attributes.
Entropy of the target attribute values.
Average number of distinct values among the attributes of the nominal type.
0.78
Second quartile (Median) of kurtosis among attributes of the numeric type.
6.08
Number of attributes divided by the number of instances.
0.6
Mean skewness among attributes of the numeric type.
3.15
Second quartile (Median) of means among attributes of the numeric type.
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.

12 tasks

2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
Define a new task