Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4373

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4373

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: CHEMBL4373 (TID: 100640), and it has 19 rows and 348 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.

350 features

pXC50 (target)numeric17 unique values
0 missing
molecule_id (row identifier)nominal19 unique values
0 missing
nBTnumeric16 unique values
0 missing
ATS8snumeric18 unique values
0 missing
nCnumeric11 unique values
0 missing
ATSC1pnumeric17 unique values
0 missing
nCarnumeric6 unique values
0 missing
C.026numeric5 unique values
0 missing
nSKnumeric11 unique values
0 missing
CATS2D_02_DLnumeric7 unique values
0 missing
NssNHnumeric4 unique values
0 missing
CATS2D_08_DAnumeric4 unique values
0 missing
ON0Vnumeric16 unique values
0 missing
D.Dtr06numeric16 unique values
0 missing
ON1numeric16 unique values
0 missing
DECCnumeric16 unique values
0 missing
ON1Vnumeric18 unique values
0 missing
GATS1inumeric17 unique values
0 missing
PCDnumeric18 unique values
0 missing
GATS1mnumeric17 unique values
0 missing
PCRnumeric17 unique values
0 missing
GATS4snumeric18 unique values
0 missing
piIDnumeric18 unique values
0 missing
GGI9numeric13 unique values
0 missing
piPC01numeric17 unique values
0 missing
GMTIVnumeric18 unique values
0 missing
piPC02numeric17 unique values
0 missing
H.048numeric4 unique values
0 missing
piPC03numeric18 unique values
0 missing
HVcpxnumeric16 unique values
0 missing
piPC05numeric18 unique values
0 missing
ICRnumeric16 unique values
0 missing
piPC06numeric18 unique values
0 missing
IDEnumeric16 unique values
0 missing
piPC09numeric18 unique values
0 missing
MATS1inumeric17 unique values
0 missing
piPC10numeric18 unique values
0 missing
MATS1mnumeric15 unique values
0 missing
Polnumeric11 unique values
0 missing
MDDDnumeric16 unique values
0 missing
Psi_e_0numeric18 unique values
0 missing
MSDnumeric16 unique values
0 missing
Psi_i_0numeric17 unique values
0 missing
N.numeric13 unique values
0 missing
Psi_i_1numeric18 unique values
0 missing
nArOHnumeric4 unique values
0 missing
P_VSA_s_5numeric5 unique values
0 missing
nNnumeric5 unique values
0 missing
RDSQnumeric16 unique values
0 missing
NsOHnumeric5 unique values
0 missing
SCBOnumeric17 unique values
0 missing
O.057numeric5 unique values
0 missing
Senumeric17 unique values
0 missing
PDInumeric17 unique values
0 missing
Sinumeric17 unique values
0 missing
PHInumeric17 unique values
0 missing
SIC2numeric17 unique values
0 missing
P_VSA_e_3numeric6 unique values
0 missing
SM02_AEA.bo.numeric17 unique values
0 missing
P_VSA_e_5numeric14 unique values
0 missing
SM02_AEA.dm.numeric15 unique values
0 missing
P_VSA_i_3numeric16 unique values
0 missing
SM02_AEA.ed.numeric16 unique values
0 missing
P_VSA_i_4numeric6 unique values
0 missing
SM02_AEA.ri.numeric15 unique values
0 missing
P_VSA_LogP_4numeric11 unique values
0 missing
SM02_EAnumeric14 unique values
0 missing
P_VSA_LogP_6numeric8 unique values
0 missing
SM02_EA.bo.numeric17 unique values
0 missing
P_VSA_m_3numeric14 unique values
0 missing
SM02_EA.ri.numeric17 unique values
0 missing
P_VSA_MR_5numeric10 unique values
0 missing
SM03_AEA.bo.numeric17 unique values
0 missing
P_VSA_s_6numeric14 unique values
0 missing
SM03_AEA.dm.numeric16 unique values
0 missing
S1Knumeric16 unique values
0 missing
SM03_AEA.ri.numeric15 unique values
0 missing
S2Knumeric17 unique values
0 missing
SM04_AEA.dm.numeric16 unique values
0 missing
SAdonnumeric9 unique values
0 missing
SM04_AEA.ri.numeric16 unique values
0 missing
SAtotnumeric17 unique values
0 missing
SM04_EA.ri.numeric18 unique values
0 missing
SPInumeric16 unique values
0 missing
SM05_AEA.dm.numeric14 unique values
0 missing
SpMax3_Bh.i.numeric18 unique values
0 missing
SM05_AEA.ri.numeric16 unique values
0 missing
SpMax3_Bh.p.numeric17 unique values
0 missing
SM06_AEA.dm.numeric14 unique values
0 missing
SpMax3_Bh.v.numeric18 unique values
0 missing
SM06_AEA.ri.numeric15 unique values
0 missing
SpMax4_Bh.s.numeric17 unique values
0 missing
SM07_AEA.dm.numeric13 unique values
0 missing
SpMax8_Bh.s.numeric18 unique values
0 missing
SM07_AEA.ri.numeric15 unique values
0 missing
SpMaxA_EA.bo.numeric17 unique values
0 missing
SM08_AEA.ri.numeric16 unique values
0 missing
SpMaxA_EA.ed.numeric16 unique values
0 missing
SM10_AEA.ri.numeric16 unique values
0 missing
SsOHnumeric8 unique values
0 missing
SM14_AEA.bo.numeric12 unique values
0 missing
TIEnumeric18 unique values
0 missing
SM14_AEA.dm.numeric16 unique values
0 missing
Uindexnumeric16 unique values
0 missing
SM14_AEA.ri.numeric17 unique values
0 missing
VvdwZAZnumeric17 unique values
0 missing
SM15_AEA.dm.numeric13 unique values
0 missing
SpMax6_Bh.e.numeric14 unique values
0 missing
SNarnumeric14 unique values
0 missing
MATS8pnumeric18 unique values
0 missing
Spnumeric17 unique values
0 missing
AECCnumeric16 unique values
0 missing
SpAD_AEA.bo.numeric18 unique values
0 missing
ALOGPnumeric18 unique values
0 missing
SpAD_AEA.dm.numeric18 unique values
0 missing
ALOGP2numeric18 unique values
0 missing
SpAD_AEA.ed.numeric16 unique values
0 missing
AMRnumeric18 unique values
0 missing
SpAD_AEA.ri.numeric18 unique values
0 missing
ATSC2pnumeric17 unique values
0 missing
SpAD_EAnumeric16 unique values
0 missing
ATSC4vnumeric18 unique values
0 missing
SpAD_EA.bo.numeric18 unique values
0 missing
BIC0numeric15 unique values
0 missing
SpAD_EA.ed.numeric16 unique values
0 missing
CATS2D_04_ALnumeric8 unique values
0 missing
SpAD_EA.ri.numeric18 unique values
0 missing
CIC0numeric17 unique values
0 missing
SpMax4_Bh.e.numeric18 unique values
0 missing
CIC1numeric18 unique values
0 missing
SpMax4_Bh.i.numeric16 unique values
0 missing
CSInumeric16 unique values
0 missing
SpMax5_Bh.p.numeric16 unique values
0 missing
ECCnumeric16 unique values
0 missing
SpMax5_Bh.v.numeric16 unique values
0 missing
Eig02_EA.bo.numeric17 unique values
0 missing
SpMax6_Bh.m.numeric11 unique values
0 missing
Eig05_AEA.bo.numeric17 unique values
0 missing
SpMax7_Bh.e.numeric17 unique values
0 missing
Eig05_AEA.ri.numeric18 unique values
0 missing
SpMax7_Bh.i.numeric17 unique values
0 missing
Eig05_EAnumeric16 unique values
0 missing
SpMax7_Bh.p.numeric15 unique values
0 missing
Eig05_EA.bo.numeric17 unique values
0 missing
SpMax7_Bh.v.numeric15 unique values
0 missing
Eig05_EA.ri.numeric18 unique values
0 missing
SpMaxA_AEA.bo.numeric17 unique values
0 missing
Eta_betaPnumeric14 unique values
0 missing
SpMaxA_AEA.dm.numeric16 unique values
0 missing
IDMTnumeric16 unique values
0 missing
SpMin2_Bh.e.numeric18 unique values
0 missing
MATS2enumeric17 unique values
0 missing
SpMin2_Bh.i.numeric16 unique values
0 missing
MATS8inumeric18 unique values
0 missing
SpMin2_Bh.m.numeric18 unique values
0 missing
nCsp2numeric9 unique values
0 missing
SpMin2_Bh.p.numeric18 unique values
0 missing
piPC07numeric18 unique values
0 missing
SpMin3_Bh.e.numeric17 unique values
0 missing
RDCHInumeric16 unique values
0 missing
SpMin3_Bh.i.numeric17 unique values
0 missing
SIC0numeric17 unique values
0 missing
SpMin3_Bh.m.numeric17 unique values
0 missing
SIC1numeric17 unique values
0 missing
SpMin3_Bh.p.numeric15 unique values
0 missing
SM12_AEA.ri.numeric17 unique values
0 missing
SpMin3_Bh.v.numeric16 unique values
0 missing
SM13_AEA.bo.numeric16 unique values
0 missing
SpMin5_Bh.e.numeric14 unique values
0 missing
SM15_AEA.ri.numeric17 unique values
0 missing
SpMin5_Bh.i.numeric15 unique values
0 missing
SMTInumeric16 unique values
0 missing
SpMin7_Bh.e.numeric16 unique values
0 missing
SMTIVnumeric18 unique values
0 missing
SpMin7_Bh.i.numeric14 unique values
0 missing
SpMax1_Bh.v.numeric17 unique values
0 missing
SpMin7_Bh.m.numeric16 unique values
0 missing
SpMax2_Bh.e.numeric17 unique values
0 missing
SpMin7_Bh.p.numeric17 unique values
0 missing
SpMax2_Bh.i.numeric17 unique values
0 missing
SpMin7_Bh.s.numeric7 unique values
0 missing
SpMax2_Bh.v.numeric17 unique values
0 missing
SpMin7_Bh.v.numeric17 unique values
0 missing
SpMax4_Bh.m.numeric16 unique values
0 missing
SpMin8_Bh.e.numeric13 unique values
0 missing
SpMax4_Bh.p.numeric17 unique values
0 missing
SpMin8_Bh.m.numeric18 unique values
0 missing
SpMax4_Bh.v.numeric18 unique values
0 missing
SpMax8_Bh.e.numeric17 unique values
0 missing
SpMax8_Bh.i.numeric17 unique values
0 missing
SpMax8_Bh.m.numeric17 unique values
0 missing
SpMax8_Bh.p.numeric17 unique values
0 missing
SpMax8_Bh.v.numeric18 unique values
0 missing
SpMaxA_AEA.ed.numeric16 unique values
0 missing
SpMaxA_AEA.ri.numeric15 unique values
0 missing
SpMaxA_EAnumeric15 unique values
0 missing
SpMaxA_EA.ri.numeric16 unique values
0 missing
SpMin3_Bh.s.numeric16 unique values
0 missing
SpMin8_Bh.i.numeric13 unique values
0 missing
SpMin8_Bh.p.numeric15 unique values
0 missing
UNIPnumeric13 unique values
0 missing
VARnumeric15 unique values
0 missing
VvdwMGnumeric17 unique values
0 missing
Vxnumeric17 unique values
0 missing
S3Knumeric18 unique values
0 missing
ATS1enumeric17 unique values
0 missing
ATS1inumeric17 unique values
0 missing
ATS1pnumeric17 unique values
0 missing
ATS1snumeric18 unique values
0 missing
ATS1vnumeric16 unique values
0 missing
ATS2enumeric17 unique values
0 missing
ATS2pnumeric17 unique values
0 missing
ATS2vnumeric17 unique values
0 missing
ATS3enumeric17 unique values
0 missing
ATS3inumeric18 unique values
0 missing
ATS3pnumeric18 unique values
0 missing
ATS3vnumeric17 unique values
0 missing
ATS4enumeric18 unique values
0 missing
ATS4inumeric18 unique values
0 missing
ATS4pnumeric18 unique values
0 missing
ATS4vnumeric18 unique values
0 missing
ATS5pnumeric18 unique values
0 missing
ATS5vnumeric18 unique values
0 missing
ATS8pnumeric18 unique values
0 missing
ATS8vnumeric18 unique values
0 missing
ATSC2vnumeric17 unique values
0 missing
ATSC3inumeric18 unique values
0 missing
ATSC3vnumeric18 unique values
0 missing
ATSC4pnumeric18 unique values
0 missing
BBInumeric14 unique values
0 missing
BIC1numeric17 unique values
0 missing
BIC2numeric18 unique values
0 missing
BIDnumeric15 unique values
0 missing
C.006numeric3 unique values
0 missing
CATS2D_02_DAnumeric4 unique values
0 missing
CATS2D_04_LLnumeric7 unique values
0 missing
CATS2D_05_LLnumeric7 unique values
0 missing
Chi0_AEA.bo.numeric16 unique values
0 missing
Chi0_AEA.dm.numeric16 unique values
0 missing
Chi0_AEA.ed.numeric16 unique values
0 missing
Chi0_AEA.ri.numeric16 unique values
0 missing
Chi0_EAnumeric16 unique values
0 missing
Chi0_EA.bo.numeric18 unique values
0 missing
Chi0_EA.ed.numeric16 unique values
0 missing
Chi0_EA.ri.numeric18 unique values
0 missing
Chi1_AEA.bo.numeric16 unique values
0 missing
Chi1_AEA.dm.numeric16 unique values
0 missing
Chi1_AEA.ed.numeric16 unique values
0 missing
Chi1_AEA.ri.numeric16 unique values
0 missing
Chi1_EAnumeric16 unique values
0 missing
Chi1_EA.bo.numeric18 unique values
0 missing
Chi1_EA.ed.numeric16 unique values
0 missing
Chi1_EA.ri.numeric18 unique values
0 missing
CIDnumeric16 unique values
0 missing
Dznumeric16 unique values
0 missing
Eig04_EA.bo.numeric17 unique values
0 missing
Eig04_EA.ri.numeric17 unique values
0 missing
Eig05_AEA.ed.numeric13 unique values
0 missing
Eig05_EA.ed.numeric16 unique values
0 missing
Eig06_AEA.bo.numeric13 unique values
0 missing
Eig06_AEA.dm.numeric17 unique values
0 missing
Eig06_AEA.ed.numeric13 unique values
0 missing
Eig06_AEA.ri.numeric12 unique values
0 missing
Eig06_EAnumeric12 unique values
0 missing
Eig06_EA.bo.numeric13 unique values
0 missing
Eig06_EA.ed.numeric13 unique values
0 missing
Eig06_EA.ri.numeric11 unique values
0 missing
Eig07_AEA.ed.numeric14 unique values
0 missing
Eig07_EA.ed.numeric15 unique values
0 missing
Eig08_AEA.bo.numeric17 unique values
0 missing
Eig08_AEA.ed.numeric15 unique values
0 missing
Eig08_AEA.ri.numeric17 unique values
0 missing
Eig08_EAnumeric15 unique values
0 missing
Eig08_EA.bo.numeric17 unique values
0 missing
Eig08_EA.ed.numeric15 unique values
0 missing
Eig08_EA.ri.numeric16 unique values
0 missing
Eig09_AEA.bo.numeric16 unique values
0 missing
Eig09_AEA.ed.numeric14 unique values
0 missing
Eig09_AEA.ri.numeric17 unique values
0 missing
Eig09_EAnumeric16 unique values
0 missing
Eig09_EA.bo.numeric18 unique values
0 missing
Eig09_EA.ed.numeric16 unique values
0 missing
Eig09_EA.ri.numeric18 unique values
0 missing
Eig10_AEA.bo.numeric14 unique values
0 missing
Eig10_AEA.ed.numeric16 unique values
0 missing
Eig10_AEA.ri.numeric17 unique values
0 missing
Eig10_EAnumeric16 unique values
0 missing
Eig10_EA.bo.numeric18 unique values
0 missing
Eig10_EA.ed.numeric16 unique values
0 missing
Eig11_AEA.bo.numeric17 unique values
0 missing
Eig11_AEA.dm.numeric18 unique values
0 missing
Eig11_AEA.ed.numeric15 unique values
0 missing
Eig11_AEA.ri.numeric16 unique values
0 missing
Eig11_EAnumeric14 unique values
0 missing
Eig11_EA.bo.numeric17 unique values
0 missing
Eig11_EA.ed.numeric15 unique values
0 missing
Eig11_EA.ri.numeric15 unique values
0 missing
Eig12_AEA.bo.numeric16 unique values
0 missing
Eig12_AEA.ri.numeric16 unique values
0 missing
Eig12_EAnumeric14 unique values
0 missing
Eig12_EA.bo.numeric16 unique values
0 missing
Eig12_EA.ed.numeric15 unique values
0 missing
Eig12_EA.ri.numeric18 unique values
0 missing
Eig13_AEA.bo.numeric17 unique values
0 missing
Eig13_AEA.dm.numeric17 unique values
0 missing
Eig13_AEA.ri.numeric17 unique values
0 missing
Eig13_EAnumeric13 unique values
0 missing
Eig13_EA.bo.numeric17 unique values
0 missing
Eig13_EA.ed.numeric16 unique values
0 missing
Eig13_EA.ri.numeric16 unique values
0 missing
Eig14_AEA.bo.numeric15 unique values
0 missing
Eig14_AEA.dm.numeric17 unique values
0 missing
Eig14_AEA.ed.numeric15 unique values
0 missing
Eig14_AEA.ri.numeric17 unique values
0 missing
Eig14_EA.bo.numeric17 unique values
0 missing
Eig14_EA.ri.numeric15 unique values
0 missing
Eig15_AEA.bo.numeric17 unique values
0 missing
Eig15_AEA.ed.numeric15 unique values
0 missing
Eig15_EA.bo.numeric18 unique values
0 missing
Eig15_EA.ed.numeric16 unique values
0 missing
Eig15_EA.ri.numeric18 unique values
0 missing
Eta_alphanumeric17 unique values
0 missing
Eta_betanumeric15 unique values
0 missing
Eta_Cnumeric18 unique values
0 missing
Eta_epsinumeric17 unique values
0 missing
Eta_FLnumeric18 unique values
0 missing
Eta_Lnumeric18 unique values
0 missing
Eta_L_Anumeric16 unique values
0 missing
GGI2numeric10 unique values
0 missing
GMTInumeric16 unique values
0 missing
HDcpxnumeric15 unique values
0 missing
IDDMnumeric15 unique values
0 missing
IDETnumeric16 unique values
0 missing
IDMnumeric16 unique values
0 missing
ISIZnumeric15 unique values
0 missing
IVDMnumeric14 unique values
0 missing
LPRSnumeric16 unique values
0 missing
MPC01numeric11 unique values
0 missing
MPC02numeric14 unique values
0 missing
MPC03numeric14 unique values
0 missing
MWC01numeric11 unique values
0 missing
MWC02numeric14 unique values
0 missing
MWC03numeric15 unique values
0 missing
MWC04numeric16 unique values
0 missing
MWC05numeric16 unique values
0 missing
NaaCHnumeric7 unique values
0 missing
nABnumeric7 unique values
0 missing
nATnumeric15 unique values
0 missing
nBMnumeric8 unique values
0 missing
nBOnumeric11 unique values
0 missing

62 properties

19
Number of instances (rows) of the dataset.
350
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.
349
Number of numeric attributes.
1
Number of nominal attributes.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0.93
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
-0.13
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.
127.6
Mean of means among attributes of the numeric type.
0.19
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.31
First quartile of standard deviation of attributes of the numeric type.
0.02
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.
-0.68
Second quartile (Median) of kurtosis among attributes of the numeric type.
18.42
Number of attributes divided by the number of instances.
0.56
Mean skewness among attributes of the numeric type.
3.1
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.
98.14
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.
0.56
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-1.81
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.8
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
12.51
Maximum kurtosis among attributes of the numeric type.
-3.45
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
14575.42
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.
-0.06
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.
99.71
Percentage of numeric attributes.
7.27
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-0.79
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.
3.37
Maximum skewness among attributes of the numeric type.
0.01
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.86
Third quartile of skewness among attributes of the numeric type.
12347.79
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-1.1
First quartile of kurtosis among attributes of the numeric type.
2.41
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
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