Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3309

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3309

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: CHEMBL3309 (TID: 12017), and it has 62 rows and 364 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.

366 features

pXC50 (target)numeric52 unique values
0 missing
molecule_id (row identifier)nominal62 unique values
0 missing
SM05_EAnumeric44 unique values
0 missing
BIC0numeric23 unique values
0 missing
SM05_EA.ri.numeric48 unique values
0 missing
P_VSA_e_2numeric48 unique values
0 missing
SM06_AEA.dm.numeric41 unique values
0 missing
P_VSA_i_2numeric48 unique values
0 missing
SM06_AEA.ed.numeric46 unique values
0 missing
P_VSA_p_3numeric48 unique values
0 missing
SM06_EA.ri.numeric51 unique values
0 missing
P_VSA_v_3numeric48 unique values
0 missing
SM07_AEA.ed.numeric45 unique values
0 missing
SIC0numeric24 unique values
0 missing
SM07_EAnumeric48 unique values
0 missing
SpMin4_Bh.p.numeric32 unique values
0 missing
SM07_EA.ri.numeric51 unique values
0 missing
SpMax8_Bh.v.numeric37 unique values
0 missing
SM08_AEA.dm.numeric44 unique values
0 missing
SpMin5_Bh.v.numeric29 unique values
0 missing
SM08_AEA.ed.numeric47 unique values
0 missing
SpMin4_Bh.v.numeric29 unique values
0 missing
SM08_EAnumeric47 unique values
0 missing
CATS2D_06_ALnumeric26 unique values
0 missing
SM08_EA.ri.numeric52 unique values
0 missing
SpMax4_Bh.p.numeric33 unique values
0 missing
SM09_AEA.dm.numeric37 unique values
0 missing
SpMax4_Bh.v.numeric31 unique values
0 missing
SM09_EAnumeric48 unique values
0 missing
Eig06_EA.bo.numeric39 unique values
0 missing
SM09_EA.ri.numeric53 unique values
0 missing
SpMin6_Bh.s.numeric27 unique values
0 missing
SM10_AEA.ri.numeric38 unique values
0 missing
SpMin8_Bh.s.numeric26 unique values
0 missing
SM10_EA.ri.numeric53 unique values
0 missing
ATSC3pnumeric50 unique values
0 missing
SM11_EA.ri.numeric55 unique values
0 missing
CATS2D_08_DLnumeric29 unique values
0 missing
SM12_EA.ri.numeric55 unique values
0 missing
CATS2D_09_ALnumeric33 unique values
0 missing
SNarnumeric43 unique values
0 missing
CIC2numeric54 unique values
0 missing
Spnumeric44 unique values
0 missing
Eig06_AEA.bo.numeric45 unique values
0 missing
SpAD_AEA.bo.numeric58 unique values
0 missing
Eig08_AEA.bo.numeric48 unique values
0 missing
SpAD_AEA.dm.numeric60 unique values
0 missing
Eig08_EA.bo.numeric48 unique values
0 missing
SpAD_EA.bo.numeric58 unique values
0 missing
Eig09_AEA.bo.numeric46 unique values
0 missing
SpAD_EA.ed.numeric58 unique values
0 missing
Eig09_EA.bo.numeric47 unique values
0 missing
SpAD_EA.ri.numeric60 unique values
0 missing
Eig09_EA.ri.numeric43 unique values
0 missing
SPInumeric60 unique values
0 missing
Eig10_AEA.ri.numeric49 unique values
0 missing
SpMax6_Bh.e.numeric30 unique values
0 missing
Eig10_EA.bo.numeric49 unique values
0 missing
SpMax6_Bh.i.numeric33 unique values
0 missing
Eig10_EA.ri.numeric51 unique values
0 missing
SpMax6_Bh.m.numeric32 unique values
0 missing
Eig11_AEA.bo.numeric48 unique values
0 missing
SpMax8_Bh.p.numeric36 unique values
0 missing
Eig11_AEA.ed.numeric42 unique values
0 missing
SpMaxA_AEA.bo.numeric24 unique values
0 missing
Eig11_EA.bo.numeric48 unique values
0 missing
SpMaxA_AEA.dm.numeric24 unique values
0 missing
Eig11_EA.ed.numeric52 unique values
0 missing
SpMaxA_AEA.ed.numeric27 unique values
0 missing
Eig13_EA.bo.numeric50 unique values
0 missing
SpMaxA_AEA.ri.numeric26 unique values
0 missing
Eig14_EA.ed.numeric50 unique values
0 missing
SpMaxA_EAnumeric23 unique values
0 missing
Eig15_AEA.bo.numeric46 unique values
0 missing
SpMaxA_EA.dm.numeric21 unique values
0 missing
Eta_betaPnumeric35 unique values
0 missing
SpMaxA_EA.ed.numeric31 unique values
0 missing
MPC10numeric50 unique values
0 missing
SpMaxA_EA.ri.numeric24 unique values
0 missing
nCsp2numeric28 unique values
0 missing
SRW02numeric35 unique values
0 missing
P_VSA_MR_1numeric31 unique values
0 missing
SRW06numeric46 unique values
0 missing
P_VSA_s_4numeric40 unique values
0 missing
SRW08numeric46 unique values
0 missing
Qindexnumeric31 unique values
0 missing
SRW10numeric47 unique values
0 missing
SM06_AEA.ri.numeric52 unique values
0 missing
SssNHnumeric60 unique values
0 missing
SM09_AEA.ri.numeric50 unique values
0 missing
Svnumeric44 unique values
0 missing
SpMax7_Bh.e.numeric40 unique values
0 missing
TIC0numeric44 unique values
0 missing
SpMax7_Bh.i.numeric40 unique values
0 missing
TIC2numeric54 unique values
0 missing
SpMax7_Bh.m.numeric40 unique values
0 missing
TWCnumeric49 unique values
0 missing
SpMax8_Bh.e.numeric37 unique values
0 missing
Ucnumeric28 unique values
0 missing
SpMax8_Bh.m.numeric43 unique values
0 missing
Uinumeric30 unique values
0 missing
SpMin5_Bh.p.numeric31 unique values
0 missing
VvdwMGnumeric44 unique values
0 missing
X5vnumeric57 unique values
0 missing
VvdwZAZnumeric44 unique values
0 missing
Eig07_EA.bo.numeric46 unique values
0 missing
Vxnumeric44 unique values
0 missing
SpMax7_Bh.p.numeric32 unique values
0 missing
X1numeric48 unique values
0 missing
SpMax7_Bh.v.numeric38 unique values
0 missing
X1Kupnumeric50 unique values
0 missing
TPCnumeric43 unique values
0 missing
X1Madnumeric50 unique values
0 missing
Wapnumeric60 unique values
0 missing
X1MulPernumeric51 unique values
0 missing
Eig05_AEA.ed.numeric46 unique values
0 missing
X1Pernumeric50 unique values
0 missing
Eig05_EA.ed.numeric52 unique values
0 missing
X1vnumeric50 unique values
0 missing
Eig05_EA.ri.numeric45 unique values
0 missing
X2numeric49 unique values
0 missing
SM14_AEA.dm.numeric52 unique values
0 missing
X2solnumeric49 unique values
0 missing
ATS1enumeric43 unique values
0 missing
X2vnumeric51 unique values
0 missing
ATS1inumeric41 unique values
0 missing
X3vnumeric56 unique values
0 missing
ATS1mnumeric43 unique values
0 missing
X4vnumeric57 unique values
0 missing
ATS1pnumeric44 unique values
0 missing
X5numeric57 unique values
0 missing
ATS1vnumeric43 unique values
0 missing
X5solnumeric57 unique values
0 missing
ATS2enumeric40 unique values
0 missing
Xtnumeric30 unique values
0 missing
ATS2inumeric43 unique values
0 missing
ZM1Madnumeric48 unique values
0 missing
ATS2mnumeric46 unique values
0 missing
ZM1Vnumeric48 unique values
0 missing
ATS2pnumeric49 unique values
0 missing
ZM2Madnumeric50 unique values
0 missing
ATS2vnumeric47 unique values
0 missing
SpMin6_Bh.p.numeric35 unique values
0 missing
ATS3enumeric44 unique values
0 missing
CATS2D_05_LLnumeric17 unique values
0 missing
ATS3inumeric43 unique values
0 missing
Eig04_AEA.bo.numeric40 unique values
0 missing
ATS3pnumeric47 unique values
0 missing
Eig05_AEA.ri.numeric47 unique values
0 missing
ATS3vnumeric48 unique values
0 missing
Eig05_EAnumeric47 unique values
0 missing
ATS4enumeric46 unique values
0 missing
SM13_AEA.bo.numeric47 unique values
0 missing
ATS4inumeric48 unique values
0 missing
SpMax6_Bh.v.numeric34 unique values
0 missing
ATS4pnumeric51 unique values
0 missing
ATS5snumeric51 unique values
0 missing
ATS4vnumeric49 unique values
0 missing
ATSC3enumeric50 unique values
0 missing
ATS5enumeric47 unique values
0 missing
ATSC3snumeric56 unique values
0 missing
ATS5inumeric46 unique values
0 missing
ATSC4enumeric52 unique values
0 missing
ATS5mnumeric54 unique values
0 missing
ATSC4snumeric59 unique values
0 missing
ATS5pnumeric49 unique values
0 missing
ATSC5enumeric56 unique values
0 missing
ATS5vnumeric51 unique values
0 missing
ATSC5snumeric58 unique values
0 missing
ATS6enumeric52 unique values
0 missing
ATSC6enumeric55 unique values
0 missing
ATS6inumeric51 unique values
0 missing
ATSC6snumeric60 unique values
0 missing
ATS6mnumeric52 unique values
0 missing
BACnumeric38 unique values
0 missing
ATS6pnumeric52 unique values
0 missing
C.006numeric11 unique values
0 missing
ATS6snumeric52 unique values
0 missing
C.008numeric16 unique values
0 missing
ATS6vnumeric51 unique values
0 missing
C.040numeric18 unique values
0 missing
ATS7enumeric52 unique values
0 missing
CATS2D_02_DAnumeric20 unique values
0 missing
ATS7inumeric49 unique values
0 missing
CATS2D_03_ALnumeric15 unique values
0 missing
ATS7mnumeric51 unique values
0 missing
CATS2D_03_DAnumeric17 unique values
0 missing
ATS7pnumeric50 unique values
0 missing
CATS2D_03_DDnumeric17 unique values
0 missing
ATS7vnumeric49 unique values
0 missing
CATS2D_05_AAnumeric20 unique values
0 missing
ATS8enumeric48 unique values
0 missing
CATS2D_05_DAnumeric21 unique values
0 missing
ATS8inumeric52 unique values
0 missing
CATS2D_06_DAnumeric21 unique values
0 missing
ATS8mnumeric52 unique values
0 missing
CATS2D_06_DDnumeric22 unique values
0 missing
ATS8pnumeric52 unique values
0 missing
CATS2D_08_DAnumeric24 unique values
0 missing
ATS8snumeric57 unique values
0 missing
CATS2D_09_DAnumeric23 unique values
0 missing
ATS8vnumeric50 unique values
0 missing
CATS2D_09_DDnumeric22 unique values
0 missing
ATSC1inumeric43 unique values
0 missing
CATS2D_09_DLnumeric29 unique values
0 missing
ATSC1mnumeric44 unique values
0 missing
DBInumeric37 unique values
0 missing
ATSC1vnumeric44 unique values
0 missing
DECCnumeric56 unique values
0 missing
ATSC2inumeric48 unique values
0 missing
Eig05_AEA.dm.numeric40 unique values
0 missing
ATSC2mnumeric49 unique values
0 missing
Eig05_EA.dm.numeric23 unique values
0 missing
ATSC2pnumeric49 unique values
0 missing
Eig06_AEA.dm.numeric38 unique values
0 missing
ATSC2vnumeric49 unique values
0 missing
Eig06_EAnumeric47 unique values
0 missing
ATSC3inumeric50 unique values
0 missing
Eig06_EA.dm.numeric26 unique values
0 missing
ATSC3mnumeric50 unique values
0 missing
ATSC3vnumeric50 unique values
0 missing
ATSC4inumeric51 unique values
0 missing
ATSC4mnumeric52 unique values
0 missing
ATSC4pnumeric52 unique values
0 missing
ATSC4vnumeric52 unique values
0 missing
ATSC5inumeric56 unique values
0 missing
ATSC5mnumeric56 unique values
0 missing
ATSC5pnumeric56 unique values
0 missing
ATSC5vnumeric56 unique values
0 missing
ATSC6inumeric58 unique values
0 missing
ATSC6mnumeric59 unique values
0 missing
ATSC6pnumeric59 unique values
0 missing
ATSC6vnumeric58 unique values
0 missing
ATSC7inumeric57 unique values
0 missing
ATSC7pnumeric58 unique values
0 missing
ATSC7vnumeric58 unique values
0 missing
ATSC8inumeric60 unique values
0 missing
ATSC8mnumeric61 unique values
0 missing
ATSC8pnumeric61 unique values
0 missing
ATSC8vnumeric61 unique values
0 missing
BBInumeric39 unique values
0 missing
BIDnumeric36 unique values
0 missing
CATS2D_06_DLnumeric27 unique values
0 missing
CATS2D_08_ALnumeric26 unique values
0 missing
Chi0_AEA.bo.numeric48 unique values
0 missing
Chi0_AEA.dm.numeric48 unique values
0 missing
Chi0_AEA.ed.numeric48 unique values
0 missing
Chi0_AEA.ri.numeric48 unique values
0 missing
Chi0_EAnumeric48 unique values
0 missing
Chi0_EA.bo.numeric49 unique values
0 missing
Chi0_EA.ed.numeric53 unique values
0 missing
Chi0_EA.ri.numeric50 unique values
0 missing
Chi1_EA.ed.numeric53 unique values
0 missing
CIC0numeric41 unique values
0 missing
CIC1numeric49 unique values
0 missing
CIDnumeric44 unique values
0 missing
Eig06_AEA.ri.numeric50 unique values
0 missing
Eig06_EA.ri.numeric48 unique values
0 missing
Eig07_AEA.bo.numeric44 unique values
0 missing
Eig07_EA.ri.numeric45 unique values
0 missing
Eig09_AEA.ri.numeric43 unique values
0 missing
Eig09_EAnumeric45 unique values
0 missing
Eig10_AEA.bo.numeric48 unique values
0 missing
Eig10_EAnumeric49 unique values
0 missing
Eig11_EAnumeric50 unique values
0 missing
Eig12_AEA.bo.numeric40 unique values
0 missing
Eig12_AEA.ri.numeric44 unique values
0 missing
Eig12_EAnumeric41 unique values
0 missing
Eig12_EA.bo.numeric47 unique values
0 missing
Eig12_EA.ri.numeric47 unique values
0 missing
Eig13_AEA.bo.numeric47 unique values
0 missing
Eig14_AEA.bo.numeric47 unique values
0 missing
Eig14_AEA.ed.numeric42 unique values
0 missing
Eig14_AEA.ri.numeric45 unique values
0 missing
Eig14_EAnumeric44 unique values
0 missing
Eig14_EA.bo.numeric47 unique values
0 missing
Eig14_EA.ri.numeric45 unique values
0 missing
Eig15_AEA.ed.numeric35 unique values
0 missing
Eig15_AEA.ri.numeric37 unique values
0 missing
Eig15_EAnumeric37 unique values
0 missing
Eig15_EA.ed.numeric38 unique values
0 missing
Eig15_EA.ri.numeric38 unique values
0 missing
Eta_Bnumeric43 unique values
0 missing
Eta_betanumeric42 unique values
0 missing
Eta_Cnumeric61 unique values
0 missing
Eta_C_Anumeric45 unique values
0 missing
Eta_Fnumeric61 unique values
0 missing
Eta_F_Anumeric57 unique values
0 missing
Eta_FLnumeric50 unique values
0 missing
Eta_Lnumeric50 unique values
0 missing
GGI1numeric31 unique values
0 missing
GGI10numeric55 unique values
0 missing
GGI4numeric47 unique values
0 missing
GGI6numeric51 unique values
0 missing
GGI7numeric57 unique values
0 missing
GGI8numeric53 unique values
0 missing
GGI9numeric57 unique values
0 missing
H.047numeric27 unique values
0 missing
HDcpxnumeric38 unique values
0 missing
IACnumeric44 unique values
0 missing
IDDEnumeric54 unique values
0 missing
IDDMnumeric42 unique values
0 missing
IDMnumeric52 unique values
0 missing
ISIZnumeric37 unique values
0 missing
IVDMnumeric43 unique values
0 missing
MAXDPnumeric55 unique values
0 missing
MPC01numeric35 unique values
0 missing
MPC02numeric39 unique values
0 missing
MPC05numeric47 unique values
0 missing
MPC07numeric47 unique values
0 missing
MPC09numeric51 unique values
0 missing
MWC01numeric35 unique values
0 missing
MWC06numeric47 unique values
0 missing
MWC07numeric49 unique values
0 missing
MWC08numeric47 unique values
0 missing
MWC09numeric49 unique values
0 missing
MWC10numeric49 unique values
0 missing
nATnumeric37 unique values
0 missing
nBMnumeric28 unique values
0 missing
nBOnumeric35 unique values
0 missing
nBTnumeric40 unique values
0 missing
nCnumeric32 unique values
0 missing
nCsp3numeric25 unique values
0 missing
nHnumeric31 unique values
0 missing
nSKnumeric36 unique values
0 missing
ON0Vnumeric49 unique values
0 missing
ON1numeric46 unique values
0 missing
ON1Vnumeric50 unique values
0 missing
piPC01numeric40 unique values
0 missing
piPC04numeric50 unique values
0 missing
Polnumeric41 unique values
0 missing
Psi_i_0numeric49 unique values
0 missing
Psi_i_1numeric50 unique values
0 missing
P_VSA_e_1numeric30 unique values
0 missing
P_VSA_i_3numeric42 unique values
0 missing
P_VSA_LogP_7numeric33 unique values
0 missing
P_VSA_m_1numeric30 unique values
0 missing
P_VSA_m_2numeric48 unique values
0 missing
P_VSA_MR_2numeric36 unique values
0 missing
P_VSA_p_1numeric30 unique values
0 missing
P_VSA_s_2numeric30 unique values
0 missing
P_VSA_v_1numeric30 unique values
0 missing
Ramnumeric25 unique values
0 missing
RDSQnumeric60 unique values
0 missing
S2Knumeric47 unique values
0 missing
S3Knumeric49 unique values
0 missing
SCBOnumeric40 unique values
0 missing
Senumeric44 unique values
0 missing
Sinumeric44 unique values
0 missing
SM02_AEA.ed.numeric45 unique values
0 missing
SM02_EAnumeric39 unique values
0 missing
SM02_EA.ri.numeric47 unique values
0 missing
SM03_AEA.bo.numeric47 unique values
0 missing
SM03_AEA.dm.numeric45 unique values
0 missing
SM03_AEA.ed.numeric47 unique values
0 missing
SM03_EAnumeric25 unique values
0 missing
SM03_EA.ri.numeric44 unique values
0 missing
SM04_AEA.bo.numeric48 unique values
0 missing
SM04_AEA.dm.numeric49 unique values
0 missing
SM04_AEA.ed.numeric46 unique values
0 missing
SM04_EAnumeric46 unique values
0 missing
SM04_EA.ed.numeric47 unique values
0 missing
SM04_EA.ri.numeric47 unique values
0 missing
SM05_AEA.bo.numeric47 unique values
0 missing
SM05_AEA.dm.numeric50 unique values
0 missing
SM05_AEA.ed.numeric48 unique values
0 missing

62 properties

62
Number of instances (rows) of the dataset.
366
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.
365
Number of numeric attributes.
1
Number of nominal attributes.
Third quartile of entropy among attributes.
22.89
Maximum kurtosis among attributes of the numeric type.
0.02
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
7.02
Third quartile of kurtosis among attributes of the numeric type.
1353373.47
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.
48.92
Third quartile of means 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.
99.73
Percentage of numeric 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.
-4.64
Minimum skewness among attributes of the numeric type.
0.27
Percentage of nominal attributes.
1.22
Third quartile of skewness among attributes of the numeric type.
3.91
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.
21.87
Third quartile of standard deviation of attributes of the numeric type.
3802397.14
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
2.12
First quartile of kurtosis among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
3.93
First quartile of means among attributes of the numeric type.
5.13
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.
3831.53
Mean of means among attributes of the numeric type.
-2.24
First quartile of skewness among attributes of the numeric type.
-0.5
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0.46
First quartile of standard deviation of attributes of the numeric type.
Entropy of the target attribute values.
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.
5.9
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
2.51
Second quartile (Median) of kurtosis 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.
-0.43
Mean skewness among attributes of the numeric type.
7.69
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
10478.41
Mean standard deviation of attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Number of instances belonging to the most frequent class.
Minimal entropy among attributes.
-0.16
Second quartile (Median) of skewness among attributes of the numeric type.
0.71
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-0.18
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.

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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