Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5831

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5831

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by Noureddin Sadawi
0 likes downloaded by 0 people , 0 total downloads 0 issues 0 downvotes
Issue #Downvotes for this reason By


Loading wiki
Help us complete this description Edit
This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL5831 (TID: 102986), and it has 40 rows and 330 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.

332 features

pXC50 (target)numeric35 unique values
0 missing
molecule_id (row identifier)nominal40 unique values
0 missing
DLS_02numeric3 unique values
0 missing
ATSC3pnumeric40 unique values
0 missing
DLS_03numeric3 unique values
0 missing
Hynumeric31 unique values
0 missing
DLS_04numeric4 unique values
0 missing
ATS4mnumeric40 unique values
0 missing
DLS_05numeric2 unique values
0 missing
MATS5snumeric37 unique values
0 missing
DLS_06numeric2 unique values
0 missing
SpDiam_AEA.dm.numeric32 unique values
0 missing
DLS_07numeric2 unique values
0 missing
SpMax3_Bh.m.numeric30 unique values
0 missing
DLS_consnumeric9 unique values
0 missing
X4vnumeric40 unique values
0 missing
Dznumeric29 unique values
0 missing
X5vnumeric40 unique values
0 missing
ECCnumeric30 unique values
0 missing
X3vnumeric40 unique values
0 missing
Eig01_AEA.bo.numeric7 unique values
0 missing
ATS3mnumeric38 unique values
0 missing
Eig01_AEA.ed.numeric6 unique values
0 missing
GATS5snumeric40 unique values
0 missing
Eig01_AEA.ri.numeric7 unique values
0 missing
MATS4mnumeric40 unique values
0 missing
Eig01_EAnumeric7 unique values
0 missing
Eig05_AEA.dm.numeric40 unique values
0 missing
Eig01_EA.bo.numeric7 unique values
0 missing
MATS2pnumeric36 unique values
0 missing
Eig01_EA.dm.numeric4 unique values
0 missing
SpMax4_Bh.m.numeric39 unique values
0 missing
Eig01_EA.ed.numeric6 unique values
0 missing
X4solnumeric38 unique values
0 missing
Eig01_EA.ri.numeric8 unique values
0 missing
GATS2snumeric34 unique values
0 missing
Eig02_AEA.bo.numeric2 unique values
0 missing
GATS3inumeric37 unique values
0 missing
Eig02_AEA.dm.numeric7 unique values
0 missing
X5solnumeric38 unique values
0 missing
Eig02_AEA.ed.numeric4 unique values
0 missing
ZM2Madnumeric40 unique values
0 missing
Eig02_AEA.ri.numeric3 unique values
0 missing
GATS3pnumeric39 unique values
0 missing
Eig02_EAnumeric3 unique values
0 missing
GATS5enumeric39 unique values
0 missing
Eig02_EA.bo.numeric2 unique values
0 missing
ZM1Madnumeric39 unique values
0 missing
Eig02_EA.ed.numeric4 unique values
0 missing
Eig01_AEA.dm.numeric11 unique values
0 missing
Eig02_EA.ri.numeric2 unique values
0 missing
SpMax1_Bh.m.numeric7 unique values
0 missing
Eig03_AEA.bo.numeric26 unique values
0 missing
SpMax_AEA.dm.numeric11 unique values
0 missing
Eig03_AEA.dm.numeric20 unique values
0 missing
SssNHnumeric22 unique values
0 missing
Eig03_AEA.ed.numeric16 unique values
0 missing
GATS4snumeric40 unique values
0 missing
Eig03_AEA.ri.numeric36 unique values
0 missing
MATS4enumeric35 unique values
0 missing
Eig03_EAnumeric25 unique values
0 missing
MATS4snumeric36 unique values
0 missing
Eig03_EA.bo.numeric26 unique values
0 missing
ATSC1snumeric40 unique values
0 missing
Eig03_EA.ed.numeric25 unique values
0 missing
ATSC2snumeric40 unique values
0 missing
Eig03_EA.ri.numeric40 unique values
0 missing
GATS4enumeric40 unique values
0 missing
Eig04_AEA.bo.numeric30 unique values
0 missing
GATS6mnumeric40 unique values
0 missing
Eig04_AEA.dm.numeric29 unique values
0 missing
GATS1enumeric34 unique values
0 missing
Eig04_AEA.ed.numeric25 unique values
0 missing
MATS1pnumeric30 unique values
0 missing
Eig04_AEA.ri.numeric40 unique values
0 missing
MATS5enumeric38 unique values
0 missing
Eig04_EAnumeric29 unique values
0 missing
ATSC7enumeric40 unique values
0 missing
Eig04_EA.bo.numeric31 unique values
0 missing
SpDiam_AEA.ri.numeric34 unique values
0 missing
Eig04_EA.ed.numeric30 unique values
0 missing
AACnumeric33 unique values
0 missing
Eig04_EA.ri.numeric40 unique values
0 missing
AECCnumeric30 unique values
0 missing
Eig05_AEA.bo.numeric30 unique values
0 missing
ALOGPnumeric40 unique values
0 missing
Eig05_AEA.ed.numeric30 unique values
0 missing
ALOGP2numeric40 unique values
0 missing
Eig05_AEA.ri.numeric39 unique values
0 missing
AMRnumeric40 unique values
0 missing
Eig05_EAnumeric30 unique values
0 missing
AMWnumeric34 unique values
0 missing
Eig05_EA.bo.numeric30 unique values
0 missing
ARRnumeric2 unique values
0 missing
Eig05_EA.ed.numeric30 unique values
0 missing
ATS1enumeric33 unique values
0 missing
Eig05_EA.ri.numeric39 unique values
0 missing
ATS1inumeric33 unique values
0 missing
Eig06_AEA.bo.numeric25 unique values
0 missing
ATS1mnumeric34 unique values
0 missing
Eig06_AEA.dm.numeric38 unique values
0 missing
ATS1pnumeric34 unique values
0 missing
Eig06_AEA.ed.numeric21 unique values
0 missing
ATS1snumeric39 unique values
0 missing
Eig06_AEA.ri.numeric38 unique values
0 missing
ATS1vnumeric32 unique values
0 missing
Eig06_EAnumeric26 unique values
0 missing
ATS2enumeric35 unique values
0 missing
Eig06_EA.bo.numeric29 unique values
0 missing
ATS2inumeric35 unique values
0 missing
Eig06_EA.ed.numeric29 unique values
0 missing
ATS2mnumeric36 unique values
0 missing
Eig06_EA.ri.numeric39 unique values
0 missing
ATS2pnumeric38 unique values
0 missing
Eig07_AEA.bo.numeric25 unique values
0 missing
ATS2snumeric30 unique values
0 missing
Eig07_AEA.dm.numeric34 unique values
0 missing
ATS2vnumeric40 unique values
0 missing
Eig07_AEA.ed.numeric23 unique values
0 missing
ATS3enumeric38 unique values
0 missing
Eig07_AEA.ri.numeric34 unique values
0 missing
ATS3inumeric40 unique values
0 missing
Eig07_EAnumeric25 unique values
0 missing
ATS3pnumeric39 unique values
0 missing
Eig07_EA.bo.numeric26 unique values
0 missing
ATS3snumeric38 unique values
0 missing
Eig07_EA.ed.numeric27 unique values
0 missing
ATS3vnumeric39 unique values
0 missing
Eig07_EA.ri.numeric33 unique values
0 missing
ATS4enumeric39 unique values
0 missing
Eig08_AEA.bo.numeric23 unique values
0 missing
ATS4inumeric39 unique values
0 missing
Eig08_AEA.dm.numeric29 unique values
0 missing
ATS4pnumeric40 unique values
0 missing
Eig08_AEA.ed.numeric12 unique values
0 missing
ATS4snumeric39 unique values
0 missing
Eig08_AEA.ri.numeric26 unique values
0 missing
ATS4vnumeric40 unique values
0 missing
Eig08_EAnumeric19 unique values
0 missing
ATS5enumeric39 unique values
0 missing
Eig08_EA.bo.numeric20 unique values
0 missing
ATS5inumeric39 unique values
0 missing
Eig08_EA.ed.numeric24 unique values
0 missing
ATS5mnumeric39 unique values
0 missing
Eig08_EA.ri.numeric29 unique values
0 missing
ATS5pnumeric39 unique values
0 missing
Eig09_AEA.bo.numeric22 unique values
0 missing
ATS5snumeric39 unique values
0 missing
Eig09_AEA.dm.numeric22 unique values
0 missing
ATS5vnumeric40 unique values
0 missing
Eig09_AEA.ed.numeric13 unique values
0 missing
ATS6enumeric36 unique values
0 missing
ATS6inumeric39 unique values
0 missing
ATS6mnumeric38 unique values
0 missing
ATS6pnumeric40 unique values
0 missing
ATS6snumeric38 unique values
0 missing
ATS6vnumeric39 unique values
0 missing
ATS7enumeric35 unique values
0 missing
ATS7inumeric36 unique values
0 missing
ATS7mnumeric36 unique values
0 missing
ATS7pnumeric37 unique values
0 missing
ATS7snumeric37 unique values
0 missing
ATS7vnumeric37 unique values
0 missing
ATS8enumeric32 unique values
0 missing
ATS8inumeric30 unique values
0 missing
ATS8mnumeric33 unique values
0 missing
ATS8pnumeric33 unique values
0 missing
ATS8snumeric33 unique values
0 missing
ATS8vnumeric33 unique values
0 missing
ATSC1enumeric33 unique values
0 missing
ATSC1inumeric34 unique values
0 missing
ATSC1mnumeric34 unique values
0 missing
ATSC1pnumeric32 unique values
0 missing
ATSC1vnumeric34 unique values
0 missing
ATSC2enumeric31 unique values
0 missing
ATSC2inumeric38 unique values
0 missing
ATSC2mnumeric40 unique values
0 missing
ATSC2pnumeric40 unique values
0 missing
ATSC2vnumeric40 unique values
0 missing
ATSC3enumeric37 unique values
0 missing
ATSC3inumeric40 unique values
0 missing
ATSC3mnumeric40 unique values
0 missing
ATSC3snumeric40 unique values
0 missing
ATSC3vnumeric40 unique values
0 missing
ATSC4enumeric39 unique values
0 missing
ATSC4inumeric40 unique values
0 missing
ATSC4mnumeric40 unique values
0 missing
ATSC4pnumeric40 unique values
0 missing
ATSC4snumeric40 unique values
0 missing
ATSC4vnumeric40 unique values
0 missing
ATSC5enumeric39 unique values
0 missing
ATSC5inumeric39 unique values
0 missing
ATSC5mnumeric40 unique values
0 missing
ATSC5pnumeric40 unique values
0 missing
ATSC5snumeric40 unique values
0 missing
ATSC5vnumeric40 unique values
0 missing
ATSC6enumeric37 unique values
0 missing
ATSC6inumeric38 unique values
0 missing
ATSC6mnumeric40 unique values
0 missing
ATSC6pnumeric40 unique values
0 missing
ATSC6snumeric40 unique values
0 missing
ATSC6vnumeric40 unique values
0 missing
ATSC7inumeric40 unique values
0 missing
ATSC7mnumeric40 unique values
0 missing
ATSC7pnumeric39 unique values
0 missing
ATSC7snumeric40 unique values
0 missing
ATSC7vnumeric40 unique values
0 missing
ATSC8enumeric39 unique values
0 missing
ATSC8inumeric38 unique values
0 missing
ATSC8mnumeric40 unique values
0 missing
ATSC8pnumeric40 unique values
0 missing
ATSC8snumeric40 unique values
0 missing
ATSC8vnumeric39 unique values
0 missing
BACnumeric23 unique values
0 missing
BBInumeric12 unique values
0 missing
BIC0numeric32 unique values
0 missing
BIC1numeric37 unique values
0 missing
BIC2numeric36 unique values
0 missing
BIC3numeric35 unique values
0 missing
BIC4numeric34 unique values
0 missing
BIC5numeric35 unique values
0 missing
BIDnumeric28 unique values
0 missing
BLInumeric31 unique values
0 missing
BLTA96numeric32 unique values
0 missing
BLTD48numeric32 unique values
0 missing
BLTF96numeric32 unique values
0 missing
C.numeric21 unique values
0 missing
C.001numeric4 unique values
0 missing
C.002numeric12 unique values
0 missing
C.003numeric2 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric4 unique values
0 missing
C.008numeric2 unique values
0 missing
C.009numeric2 unique values
0 missing
C.011numeric2 unique values
0 missing
C.013numeric2 unique values
0 missing
C.024numeric2 unique values
0 missing
C.025numeric2 unique values
0 missing
C.027numeric2 unique values
0 missing
CATS2D_01_DAnumeric2 unique values
0 missing
CATS2D_01_LLnumeric12 unique values
0 missing
CATS2D_02_AAnumeric2 unique values
0 missing
CATS2D_02_ALnumeric2 unique values
0 missing
CATS2D_02_DLnumeric4 unique values
0 missing
CATS2D_02_DNnumeric2 unique values
0 missing
CATS2D_02_LLnumeric11 unique values
0 missing
CATS2D_02_NLnumeric2 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_03_ALnumeric4 unique values
0 missing
CATS2D_03_DAnumeric2 unique values
0 missing
CATS2D_03_DDnumeric3 unique values
0 missing
CATS2D_03_DLnumeric4 unique values
0 missing
CATS2D_03_DNnumeric2 unique values
0 missing
CATS2D_03_LLnumeric10 unique values
0 missing
CATS2D_03_NLnumeric2 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_03_PNnumeric2 unique values
0 missing
CATS2D_04_ALnumeric3 unique values
0 missing
CATS2D_04_ANnumeric3 unique values
0 missing
CATS2D_04_APnumeric2 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric5 unique values
0 missing
CATS2D_04_DPnumeric2 unique values
0 missing
CATS2D_04_LLnumeric9 unique values
0 missing
CATS2D_04_NLnumeric2 unique values
0 missing
CATS2D_04_PLnumeric2 unique values
0 missing
CATS2D_05_AAnumeric3 unique values
0 missing
CATS2D_05_ALnumeric3 unique values
0 missing
CATS2D_05_ANnumeric2 unique values
0 missing
CATS2D_05_DAnumeric4 unique values
0 missing
CATS2D_05_DLnumeric4 unique values
0 missing
CATS2D_05_LLnumeric8 unique values
0 missing
CATS2D_05_NLnumeric4 unique values
0 missing
CATS2D_05_PLnumeric2 unique values
0 missing
CATS2D_06_AAnumeric2 unique values
0 missing
CATS2D_06_ALnumeric5 unique values
0 missing
CATS2D_06_DAnumeric2 unique values
0 missing
CATS2D_06_DLnumeric7 unique values
0 missing
CATS2D_06_LLnumeric7 unique values
0 missing
CATS2D_06_NLnumeric3 unique values
0 missing
CATS2D_06_PLnumeric2 unique values
0 missing
CATS2D_07_ALnumeric4 unique values
0 missing
CATS2D_07_DLnumeric5 unique values
0 missing
CATS2D_07_LLnumeric6 unique values
0 missing
CATS2D_07_NLnumeric3 unique values
0 missing
CATS2D_07_PLnumeric2 unique values
0 missing
CATS2D_08_ALnumeric4 unique values
0 missing
CATS2D_08_DLnumeric4 unique values
0 missing
CATS2D_08_LLnumeric5 unique values
0 missing
CATS2D_08_NLnumeric2 unique values
0 missing
CATS2D_08_PLnumeric2 unique values
0 missing
CATS2D_09_ALnumeric3 unique values
0 missing
CATS2D_09_DLnumeric3 unique values
0 missing
CATS2D_09_LLnumeric4 unique values
0 missing
CATS2D_09_NLnumeric2 unique values
0 missing
CENTnumeric29 unique values
0 missing
Chi0_AEA.bo.numeric29 unique values
0 missing
Chi0_AEA.dm.numeric29 unique values
0 missing
Chi0_AEA.ed.numeric29 unique values
0 missing
Chi0_AEA.ri.numeric29 unique values
0 missing
Chi0_EAnumeric29 unique values
0 missing
Chi0_EA.bo.numeric31 unique values
0 missing
Chi0_EA.dm.numeric10 unique values
0 missing
Chi0_EA.ed.numeric30 unique values
0 missing
Chi0_EA.ri.numeric40 unique values
0 missing
Chi1_AEA.bo.numeric30 unique values
0 missing
Chi1_AEA.dm.numeric30 unique values
0 missing
Chi1_AEA.ed.numeric30 unique values
0 missing
Chi1_AEA.ri.numeric30 unique values
0 missing
Chi1_EAnumeric30 unique values
0 missing
Chi1_EA.bo.numeric31 unique values
0 missing
Chi1_EA.dm.numeric10 unique values
0 missing
Chi1_EA.ed.numeric30 unique values
0 missing
Chi1_EA.ri.numeric40 unique values
0 missing
CIC0numeric33 unique values
0 missing
CIC1numeric30 unique values
0 missing
CIC2numeric33 unique values
0 missing
CIC3numeric32 unique values
0 missing
CIC4numeric32 unique values
0 missing
CIC5numeric32 unique values
0 missing
CIDnumeric27 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
CSInumeric30 unique values
0 missing
DBInumeric14 unique values
0 missing
D.Dtr05numeric2 unique values
0 missing
D.Dtr06numeric3 unique values
0 missing
DECCnumeric30 unique values
0 missing
DELSnumeric40 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
DLS_01numeric2 unique values
0 missing

62 properties

40
Number of instances (rows) of the dataset.
332
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.
331
Number of numeric attributes.
1
Number of nominal attributes.
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.
5.14
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.
11.45
Mean of means among attributes of the numeric type.
-0.13
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.2
First quartile of standard deviation of attributes of the numeric type.
0.33
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.
-0.03
Second quartile (Median) of kurtosis among attributes of the numeric type.
8.3
Number of attributes divided by the number of instances.
0.96
Mean skewness among attributes of the numeric type.
2.51
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.
3.06
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.
0.39
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-2.1
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.45
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
40
Maximum kurtosis among attributes of the numeric type.
-1.48
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
429.33
Maximum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
2.58
Third quartile of kurtosis among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
The minimal number of distinct values among attributes of the nominal type.
99.7
Percentage of numeric attributes.
4.91
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-6.32
Minimum skewness among attributes of the numeric type.
0.3
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
6.32
Maximum skewness among attributes of the numeric type.
0.02
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
1.25
Third quartile of skewness among attributes of the numeric type.
194.26
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.63
First quartile of kurtosis among attributes of the numeric type.
1.36
Third quartile of standard deviation of attributes of the numeric type.

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