Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3718

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3718

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: CHEMBL3718 (TID: 13025), and it has 48 rows and 337 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.

339 features

pXC50 (target)numeric42 unique values
0 missing
molecule_id (row identifier)nominal48 unique values
0 missing
MWC09numeric32 unique values
0 missing
SpMax6_Bh.p.numeric29 unique values
0 missing
MWC10numeric33 unique values
0 missing
SpMax6_Bh.v.numeric35 unique values
0 missing
TWCnumeric34 unique values
0 missing
SpMin5_Bh.p.numeric31 unique values
0 missing
ATS1mnumeric30 unique values
0 missing
BIDnumeric21 unique values
0 missing
ATSC7inumeric46 unique values
0 missing
Chi1_EA.bo.numeric37 unique values
0 missing
Eig07_AEA.ed.numeric33 unique values
0 missing
Eig09_AEA.ed.numeric27 unique values
0 missing
MWnumeric31 unique values
0 missing
Eig09_EA.ed.numeric30 unique values
0 missing
ZM1Madnumeric35 unique values
0 missing
Eig11_AEA.ed.numeric24 unique values
0 missing
ZM2Madnumeric41 unique values
0 missing
Eig11_EAnumeric27 unique values
0 missing
ATS3mnumeric43 unique values
0 missing
Eig12_AEA.ed.numeric26 unique values
0 missing
Eig11_EA.bo.numeric31 unique values
0 missing
Eig13_EAnumeric23 unique values
0 missing
GATS1inumeric29 unique values
0 missing
Eig13_EA.bo.numeric33 unique values
0 missing
SM06_EA.ri.numeric43 unique values
0 missing
Eig13_EA.ri.numeric42 unique values
0 missing
SpMin8_Bh.s.numeric14 unique values
0 missing
Eig15_AEA.bo.numeric29 unique values
0 missing
X5numeric34 unique values
0 missing
Eig15_AEA.ri.numeric42 unique values
0 missing
BLTA96numeric29 unique values
0 missing
Eig15_EAnumeric31 unique values
0 missing
BLTD48numeric29 unique values
0 missing
Eta_betaSnumeric22 unique values
0 missing
BLTF96numeric29 unique values
0 missing
MPC03numeric18 unique values
0 missing
C.025numeric3 unique values
0 missing
Polnumeric18 unique values
0 missing
Eta_betaPnumeric9 unique values
0 missing
SM04_AEA.ri.numeric30 unique values
0 missing
MATS1pnumeric25 unique values
0 missing
SM05_AEA.dm.numeric27 unique values
0 missing
MLOGPnumeric30 unique values
0 missing
SM07_AEA.dm.numeric23 unique values
0 missing
MLOGP2numeric30 unique values
0 missing
SM09_AEA.dm.numeric31 unique values
0 missing
nABnumeric2 unique values
0 missing
SNarnumeric23 unique values
0 missing
nBMnumeric6 unique values
0 missing
SpAD_AEA.ed.numeric34 unique values
0 missing
nCarnumeric3 unique values
0 missing
SpAD_EA.ri.numeric45 unique values
0 missing
PCDnumeric27 unique values
0 missing
SpMin7_Bh.s.numeric14 unique values
0 missing
Ucnumeric6 unique values
0 missing
X3numeric34 unique values
0 missing
SpMax7_Bh.i.numeric40 unique values
0 missing
X3solnumeric31 unique values
0 missing
SpMax8_Bh.e.numeric33 unique values
0 missing
X3vnumeric47 unique values
0 missing
SpMax8_Bh.i.numeric33 unique values
0 missing
X5solnumeric31 unique values
0 missing
SpMax8_Bh.p.numeric28 unique values
0 missing
X5vnumeric48 unique values
0 missing
SpMax8_Bh.v.numeric31 unique values
0 missing
Xtnumeric23 unique values
0 missing
SpMin7_Bh.v.numeric41 unique values
0 missing
Eig03_AEA.dm.numeric45 unique values
0 missing
SpMin8_Bh.e.numeric28 unique values
0 missing
Eig06_AEA.ri.numeric41 unique values
0 missing
SpMin8_Bh.i.numeric30 unique values
0 missing
Eig06_EAnumeric28 unique values
0 missing
GATS2enumeric37 unique values
0 missing
Eig06_EA.ri.numeric40 unique values
0 missing
SpMax6_Bh.i.numeric40 unique values
0 missing
Eig07_AEA.dm.numeric45 unique values
0 missing
P_VSA_s_3numeric27 unique values
0 missing
Eig09_AEA.bo.numeric25 unique values
0 missing
CSInumeric33 unique values
0 missing
Eig13_AEA.ri.numeric43 unique values
0 missing
DLS_04numeric4 unique values
0 missing
Eig14_AEA.dm.numeric40 unique values
0 missing
ECCnumeric29 unique values
0 missing
Eig14_EAnumeric24 unique values
0 missing
Eta_FL_Anumeric35 unique values
0 missing
Eig14_EA.bo.numeric33 unique values
0 missing
ICRnumeric28 unique values
0 missing
Eig14_EA.ri.numeric39 unique values
0 missing
LOCnumeric23 unique values
0 missing
MPC06numeric24 unique values
0 missing
nCsp3numeric8 unique values
0 missing
MPC09numeric30 unique values
0 missing
ON1Vnumeric39 unique values
0 missing
MWC05numeric31 unique values
0 missing
SpMin2_Bh.s.numeric39 unique values
0 missing
MWC06numeric33 unique values
0 missing
SpMin3_Bh.p.numeric41 unique values
0 missing
MWC07numeric34 unique values
0 missing
SpMin7_Bh.p.numeric43 unique values
0 missing
MWC08numeric33 unique values
0 missing
SpMin7_Bh.e.numeric41 unique values
0 missing
SM02_EA.ri.numeric35 unique values
0 missing
SpMin7_Bh.i.numeric40 unique values
0 missing
SM04_EA.ri.numeric41 unique values
0 missing
SpMin3_Bh.m.numeric43 unique values
0 missing
SM08_AEA.dm.numeric24 unique values
0 missing
ATSC6inumeric47 unique values
0 missing
SM14_AEA.bo.numeric28 unique values
0 missing
Eig03_AEA.ed.numeric31 unique values
0 missing
SpAD_AEA.dm.numeric48 unique values
0 missing
Eig03_EA.ed.numeric32 unique values
0 missing
SpMax5_Bh.m.numeric37 unique values
0 missing
Eig03_EA.ri.numeric40 unique values
0 missing
X2solnumeric31 unique values
0 missing
SM12_AEA.dm.numeric32 unique values
0 missing
X4numeric34 unique values
0 missing
ZM1MulPernumeric43 unique values
0 missing
X4solnumeric31 unique values
0 missing
ZM1Pernumeric43 unique values
0 missing
X4vnumeric48 unique values
0 missing
ZM1Vnumeric28 unique values
0 missing
GATS4vnumeric46 unique values
0 missing
Eig04_EA.ri.numeric44 unique values
0 missing
ATS3snumeric45 unique values
0 missing
TPSA.NO.numeric9 unique values
0 missing
ATS6mnumeric48 unique values
0 missing
TPSA.Tot.numeric9 unique values
0 missing
Eig04_AEA.dm.numeric43 unique values
0 missing
ATS5pnumeric45 unique values
0 missing
Eig05_AEA.dm.numeric46 unique values
0 missing
DLS_05numeric3 unique values
0 missing
ALOGPnumeric37 unique values
0 missing
DLS_consnumeric7 unique values
0 missing
ALOGP2numeric37 unique values
0 missing
GATS1vnumeric30 unique values
0 missing
ARRnumeric16 unique values
0 missing
IC2numeric38 unique values
0 missing
C.017numeric2 unique values
0 missing
MATS3vnumeric41 unique values
0 missing
C.018numeric2 unique values
0 missing
SpMax3_Bh.e.numeric40 unique values
0 missing
C.027numeric2 unique values
0 missing
SpMax3_Bh.i.numeric40 unique values
0 missing
C.029numeric2 unique values
0 missing
SpMax3_Bh.p.numeric38 unique values
0 missing
C.032numeric2 unique values
0 missing
SpMax3_Bh.v.numeric41 unique values
0 missing
C.041numeric2 unique values
0 missing
SpMin3_Bh.e.numeric40 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
SpMin3_Bh.i.numeric41 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
SpMin3_Bh.v.numeric41 unique values
0 missing
CATS2D_04_DLnumeric2 unique values
0 missing
DLS_03numeric2 unique values
0 missing
CATS2D_05_DAnumeric3 unique values
0 missing
SpMin2_Bh.v.numeric40 unique values
0 missing
CATS2D_07_DDnumeric3 unique values
0 missing
ATS1enumeric31 unique values
0 missing
Eig01_EA.bo.numeric23 unique values
0 missing
ATS1vnumeric31 unique values
0 missing
Eig01_EA.ri.numeric27 unique values
0 missing
ATS2enumeric31 unique values
0 missing
Eig02_AEA.dm.numeric32 unique values
0 missing
Eig02_EA.dm.numeric5 unique values
0 missing
Eig03_EA.dm.numeric5 unique values
0 missing
Eig04_EA.dm.numeric4 unique values
0 missing
Eig05_EA.dm.numeric3 unique values
0 missing
Eig08_AEA.dm.numeric45 unique values
0 missing
H.048numeric3 unique values
0 missing
H.049numeric2 unique values
0 missing
MATS1snumeric41 unique values
0 missing
MATS2snumeric47 unique values
0 missing
N.072numeric2 unique values
0 missing
N.075numeric2 unique values
0 missing
NaaNnumeric2 unique values
0 missing
NaasCnumeric6 unique values
0 missing
nArOHnumeric2 unique values
0 missing
nCconjnumeric2 unique values
0 missing
nCONNnumeric2 unique values
0 missing
nDBnumeric5 unique values
0 missing
NdssCnumeric2 unique values
0 missing
nN.CO.2numeric2 unique values
0 missing
nOHpnumeric3 unique values
0 missing
nPyrimidinesnumeric2 unique values
0 missing
nR.Ctnumeric2 unique values
0 missing
nROHnumeric3 unique values
0 missing
nRORnumeric2 unique values
0 missing
NssNHnumeric2 unique values
0 missing
NsssNnumeric2 unique values
0 missing
O.056numeric3 unique values
0 missing
O.057numeric2 unique values
0 missing
O.058numeric2 unique values
0 missing
O.059numeric2 unique values
0 missing
P_VSA_e_3numeric4 unique values
0 missing
P_VSA_LogP_2numeric17 unique values
0 missing
P_VSA_LogP_3numeric8 unique values
0 missing
P_VSA_LogP_4numeric3 unique values
0 missing
P_VSA_LogP_6numeric7 unique values
0 missing
P_VSA_MR_3numeric4 unique values
0 missing
P_VSA_MR_6numeric20 unique values
0 missing
P_VSA_s_5numeric3 unique values
0 missing
SaaNnumeric30 unique values
0 missing
SdssCnumeric19 unique values
0 missing
SM11_AEA.ri.numeric23 unique values
0 missing
SM12_EA.bo.numeric32 unique values
0 missing
SM13_EA.bo.numeric32 unique values
0 missing
SM14_EA.bo.numeric31 unique values
0 missing
SM15_EA.bo.numeric31 unique values
0 missing
SpAD_EA.dm.numeric11 unique values
0 missing
SpDiam_AEA.bo.numeric29 unique values
0 missing
SpDiam_EA.bo.numeric23 unique values
0 missing
SpDiam_EA.ri.numeric27 unique values
0 missing
SpMax_EA.bo.numeric23 unique values
0 missing
SpMax_EA.ri.numeric27 unique values
0 missing
SssNHnumeric18 unique values
0 missing
SsssNnumeric19 unique values
0 missing
ATS4mnumeric48 unique values
0 missing
ATS4snumeric46 unique values
0 missing
ATS7mnumeric47 unique values
0 missing
ATS7snumeric46 unique values
0 missing
SpMax5_Bh.e.numeric30 unique values
0 missing
SpMin4_Bh.m.numeric37 unique values
0 missing
SpMin4_Bh.s.numeric36 unique values
0 missing
MATS1vnumeric28 unique values
0 missing
ATS8mnumeric48 unique values
0 missing
Chi1_AEA.bo.numeric34 unique values
0 missing
Chi1_AEA.dm.numeric34 unique values
0 missing
Chi1_AEA.ed.numeric34 unique values
0 missing
Chi1_AEA.ri.numeric34 unique values
0 missing
Chi1_EAnumeric34 unique values
0 missing
Chi1_EA.ri.numeric46 unique values
0 missing
DBInumeric19 unique values
0 missing
Eig04_AEA.ed.numeric32 unique values
0 missing
Eig04_EA.ed.numeric33 unique values
0 missing
Eig14_AEA.ed.numeric25 unique values
0 missing
Eig15_AEA.ed.numeric23 unique values
0 missing
MPC01numeric14 unique values
0 missing
MWC01numeric14 unique values
0 missing
MWC02numeric22 unique values
0 missing
MWC03numeric32 unique values
0 missing
nBOnumeric14 unique values
0 missing
piPC01numeric14 unique values
0 missing
SCBOnumeric14 unique values
0 missing
SM02_AEA.bo.numeric25 unique values
0 missing
SM13_AEA.dm.numeric33 unique values
0 missing
SMTIVnumeric43 unique values
0 missing
SpAD_AEA.bo.numeric38 unique values
0 missing
SpAD_AEA.ri.numeric45 unique values
0 missing
SpAD_EAnumeric33 unique values
0 missing
SpAD_EA.bo.numeric37 unique values
0 missing
SRW02numeric14 unique values
0 missing
SRW04numeric25 unique values
0 missing
TPCnumeric20 unique values
0 missing
ZM1numeric22 unique values
0 missing
ZM2numeric32 unique values
0 missing
MPC07numeric23 unique values
0 missing
MPC10numeric27 unique values
0 missing
nOnumeric5 unique values
0 missing
SpMin6_Bh.p.numeric30 unique values
0 missing
Eta_L_Anumeric32 unique values
0 missing
SpMax5_Bh.p.numeric34 unique values
0 missing
SpMin4_Bh.v.numeric39 unique values
0 missing
SpMin5_Bh.e.numeric43 unique values
0 missing
SpMin5_Bh.i.numeric38 unique values
0 missing
CATS2D_07_ALnumeric6 unique values
0 missing
Eig11_EA.ri.numeric35 unique values
0 missing
Eig12_AEA.bo.numeric33 unique values
0 missing
Eig13_AEA.dm.numeric40 unique values
0 missing
GGI4numeric18 unique values
0 missing
SpMAD_EAnumeric28 unique values
0 missing
C.006numeric5 unique values
0 missing
Eig02_EA.bo.numeric27 unique values
0 missing
MATS2enumeric37 unique values
0 missing
NdsCHnumeric3 unique values
0 missing
SdsCHnumeric20 unique values
0 missing
SM09_EA.bo.numeric31 unique values
0 missing
SM10_EA.bo.numeric33 unique values
0 missing
SM11_EA.bo.numeric33 unique values
0 missing
SM12_AEA.ri.numeric27 unique values
0 missing
Neoplastic.50numeric2 unique values
0 missing
RBFnumeric21 unique values
0 missing
GATS7vnumeric46 unique values
0 missing
Chi1_EA.dm.numeric40 unique values
0 missing
SssOnumeric31 unique values
0 missing
ATS1snumeric43 unique values
0 missing
BBInumeric16 unique values
0 missing
Dznumeric26 unique values
0 missing
Eta_Fnumeric48 unique values
0 missing
GGI10numeric18 unique values
0 missing
GGI6numeric25 unique values
0 missing
GGI8numeric26 unique values
0 missing
GMTIVnumeric43 unique values
0 missing
MPC02numeric16 unique values
0 missing
MWC04numeric26 unique values
0 missing
SM02_EAnumeric16 unique values
0 missing
SpAD_EA.ed.numeric34 unique values
0 missing
SPInumeric34 unique values
0 missing
SRW06numeric32 unique values
0 missing
X2numeric34 unique values
0 missing
CATS2D_06_AAnumeric3 unique values
0 missing
Eig08_AEA.bo.numeric27 unique values
0 missing
Eig08_AEA.ed.numeric29 unique values
0 missing
Eig08_EA.ed.numeric33 unique values
0 missing
Eig10_AEA.ed.numeric26 unique values
0 missing
Eig12_AEA.dm.numeric40 unique values
0 missing
Eta_beta_Anumeric28 unique values
0 missing
Eta_betaP_Anumeric23 unique values
0 missing
NdOnumeric2 unique values
0 missing
PCRnumeric28 unique values
0 missing
SM03_AEA.ri.numeric33 unique values
0 missing
ATSC7snumeric48 unique values
0 missing
TIEnumeric48 unique values
0 missing
ATS6enumeric47 unique values
0 missing
ATS6inumeric48 unique values
0 missing
ATSC6mnumeric48 unique values
0 missing
SpMax7_Bh.v.numeric39 unique values
0 missing
SpMin4_Bh.e.numeric35 unique values
0 missing
SpMin8_Bh.m.numeric34 unique values
0 missing
C.007numeric2 unique values
0 missing
Eig01_AEA.ri.numeric29 unique values
0 missing
MATS1inumeric28 unique values
0 missing
SM07_EA.ri.numeric38 unique values
0 missing
SM08_EA.ri.numeric42 unique values
0 missing
SM09_EA.ri.numeric40 unique values
0 missing
SM10_EA.ri.numeric46 unique values
0 missing
SM11_EA.ri.numeric40 unique values
0 missing
SM12_EA.ri.numeric44 unique values
0 missing
SM13_EA.ri.numeric40 unique values
0 missing
SM14_EA.ri.numeric41 unique values
0 missing
SM15_EA.ri.numeric41 unique values
0 missing
SpDiam_AEA.ri.numeric28 unique values
0 missing
SpMAD_EA.dm.numeric25 unique values
0 missing
SpMax_AEA.ri.numeric29 unique values
0 missing
ATSC5vnumeric48 unique values
0 missing
Chi0_EA.dm.numeric35 unique values
0 missing
MPC05numeric20 unique values
0 missing

62 properties

48
Number of instances (rows) of the dataset.
339
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.
338
Number of numeric attributes.
1
Number of nominal attributes.
33.39
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.
0.3
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-2.06
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.43
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-3.33
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
6.47
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
-0.6
Third quartile of kurtosis among attributes of the numeric type.
13431.83
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.71
Percentage of numeric attributes.
6.66
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-1.65
Minimum skewness among attributes of the numeric type.
0.29
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.
0.02
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.53
Third quartile of skewness among attributes of the numeric type.
1.91
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-1.45
First quartile of kurtosis among attributes of the numeric type.
0.98
Third quartile of standard deviation of attributes of the numeric type.
6581.18
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0.68
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
-0.92
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.
75.09
Mean of means among attributes of the numeric type.
-0.01
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.
-0.12
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.
-1.07
Second quartile (Median) of kurtosis among attributes of the numeric type.
7.06
Number of attributes divided by the number of instances.
0.26
Mean skewness among attributes of the numeric type.
2.79
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
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