Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5694

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5694

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 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: CHEMBL5694 (TID: 101292), and it has 26 rows and 369 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.

371 features

pXC50 (target)numeric8 unique values
0 missing
molecule_id (row identifier)nominal26 unique values
0 missing
Chi1_EA.ri.numeric25 unique values
0 missing
P_VSA_e_5numeric15 unique values
0 missing
Eig03_EAnumeric21 unique values
0 missing
C.032numeric2 unique values
0 missing
Eig03_EA.dm.numeric7 unique values
0 missing
CATS2D_00_DDnumeric3 unique values
0 missing
Eig07_AEA.ri.numeric25 unique values
0 missing
CATS2D_00_DPnumeric3 unique values
0 missing
Eig07_EAnumeric23 unique values
0 missing
CATS2D_00_PPnumeric3 unique values
0 missing
Eig07_EA.ed.numeric23 unique values
0 missing
CATS2D_02_PLnumeric3 unique values
0 missing
Eig07_EA.ri.numeric24 unique values
0 missing
CATS2D_04_DPnumeric3 unique values
0 missing
Eig10_AEA.ed.numeric23 unique values
0 missing
CATS2D_04_PPnumeric2 unique values
0 missing
Eig15_AEA.ed.numeric17 unique values
0 missing
CATS2D_06_APnumeric2 unique values
0 missing
HDcpxnumeric24 unique values
0 missing
GATS1vnumeric24 unique values
0 missing
IACnumeric25 unique values
0 missing
MATS4inumeric25 unique values
0 missing
IDMnumeric24 unique values
0 missing
Mpnumeric22 unique values
0 missing
JGI2numeric19 unique values
0 missing
Mvnumeric23 unique values
0 missing
MPC06numeric20 unique values
0 missing
nArCONH2numeric2 unique values
0 missing
MPC07numeric21 unique values
0 missing
nHDonnumeric5 unique values
0 missing
RDSQnumeric24 unique values
0 missing
nPyrimidinesnumeric2 unique values
0 missing
SM02_AEA.ri.numeric23 unique values
0 missing
NsNH2numeric3 unique values
0 missing
SM11_AEA.bo.numeric21 unique values
0 missing
P_VSA_i_4numeric11 unique values
0 missing
SM15_AEA.bo.numeric23 unique values
0 missing
SpMAD_EA.bo.numeric24 unique values
0 missing
SpMax3_Bh.e.numeric25 unique values
0 missing
Eig01_AEA.dm.numeric17 unique values
0 missing
SpMax3_Bh.i.numeric25 unique values
0 missing
SpDiam_AEA.dm.numeric17 unique values
0 missing
SpMax7_Bh.v.numeric24 unique values
0 missing
SpMax_AEA.dm.numeric17 unique values
0 missing
SpMax8_Bh.p.numeric20 unique values
0 missing
CATS2D_02_AAnumeric5 unique values
0 missing
SpMin3_Bh.p.numeric20 unique values
0 missing
CATS2D_04_APnumeric3 unique values
0 missing
SpMin5_Bh.v.numeric24 unique values
0 missing
CATS2D_04_DAnumeric8 unique values
0 missing
SpMin7_Bh.e.numeric22 unique values
0 missing
SsNH2numeric19 unique values
0 missing
TIC0numeric25 unique values
0 missing
SpMax8_Bh.e.numeric22 unique values
0 missing
TIC2numeric26 unique values
0 missing
C.008numeric4 unique values
0 missing
TIC3numeric26 unique values
0 missing
H.052numeric8 unique values
0 missing
TIC4numeric26 unique values
0 missing
MATS3vnumeric24 unique values
0 missing
TIC5numeric26 unique values
0 missing
NsssCHnumeric5 unique values
0 missing
X1Madnumeric25 unique values
0 missing
ATS6vnumeric26 unique values
0 missing
X1MulPernumeric26 unique values
0 missing
ATS7enumeric26 unique values
0 missing
X1Pernumeric26 unique values
0 missing
ATS7inumeric26 unique values
0 missing
C.027numeric2 unique values
0 missing
ATS7vnumeric26 unique values
0 missing
Eig01_AEA.bo.numeric19 unique values
0 missing
ATS8enumeric26 unique values
0 missing
Eig05_EA.bo.numeric24 unique values
0 missing
ATS8inumeric26 unique values
0 missing
Eta_betanumeric21 unique values
0 missing
ATSC4enumeric26 unique values
0 missing
nOnumeric6 unique values
0 missing
ATSC8vnumeric26 unique values
0 missing
piIDnumeric24 unique values
0 missing
CATS2D_06_PLnumeric5 unique values
0 missing
piPC03numeric23 unique values
0 missing
CATS2D_07_PLnumeric5 unique values
0 missing
piPC04numeric25 unique values
0 missing
Chi1_EA.dm.numeric19 unique values
0 missing
piPC05numeric25 unique values
0 missing
GGI7numeric21 unique values
0 missing
piPC06numeric25 unique values
0 missing
SpMax7_Bh.i.numeric25 unique values
0 missing
piPC09numeric24 unique values
0 missing
SpMax8_Bh.i.numeric23 unique values
0 missing
piPC10numeric21 unique values
0 missing
SpMin7_Bh.p.numeric25 unique values
0 missing
SM04_AEA.bo.numeric25 unique values
0 missing
SpMax1_Bh.p.numeric21 unique values
0 missing
SM12_EA.ed.numeric24 unique values
0 missing
CATS2D_02_APnumeric2 unique values
0 missing
SM15_AEA.ri.numeric24 unique values
0 missing
GATS1pnumeric25 unique values
0 missing
SpDiam_EA.ed.numeric21 unique values
0 missing
GATS4inumeric26 unique values
0 missing
SpMax_AEA.bo.numeric19 unique values
0 missing
H.050numeric5 unique values
0 missing
TPSA.Tot.numeric16 unique values
0 missing
Hynumeric24 unique values
0 missing
Eta_FLnumeric23 unique values
0 missing
Minumeric21 unique values
0 missing
P_VSA_m_3numeric17 unique values
0 missing
nArNH2numeric2 unique values
0 missing
CATS2D_04_AAnumeric7 unique values
0 missing
P_VSA_e_3numeric10 unique values
0 missing
SaaCHnumeric20 unique values
0 missing
P_VSA_LogP_2numeric18 unique values
0 missing
P_VSA_s_6numeric18 unique values
0 missing
P_VSA_LogP_6numeric8 unique values
0 missing
ATSC1vnumeric25 unique values
0 missing
SaaNnumeric19 unique values
0 missing
ATSC2vnumeric26 unique values
0 missing
ATSC8snumeric26 unique values
0 missing
P_VSA_e_1numeric16 unique values
0 missing
GATS6inumeric24 unique values
0 missing
P_VSA_LogP_7numeric19 unique values
0 missing
DLS_04numeric4 unique values
0 missing
P_VSA_m_1numeric16 unique values
0 missing
SPInumeric24 unique values
0 missing
P_VSA_s_2numeric17 unique values
0 missing
SpMax1_Bh.m.numeric24 unique values
0 missing
P_VSA_v_1numeric16 unique values
0 missing
C.029numeric3 unique values
0 missing
SpMin5_Bh.s.numeric18 unique values
0 missing
nArORnumeric4 unique values
0 missing
Eig05_AEA.ed.numeric23 unique values
0 missing
NssOnumeric4 unique values
0 missing
MPC03numeric18 unique values
0 missing
SssOnumeric18 unique values
0 missing
MPC04numeric21 unique values
0 missing
ATSC1mnumeric25 unique values
0 missing
MWC07numeric24 unique values
0 missing
ATSC2mnumeric26 unique values
0 missing
MWC08numeric24 unique values
0 missing
ATSC7vnumeric26 unique values
0 missing
MWC09numeric24 unique values
0 missing
CIC0numeric24 unique values
0 missing
MWC10numeric24 unique values
0 missing
nHnumeric18 unique values
0 missing
TWCnumeric24 unique values
0 missing
ON1Vnumeric26 unique values
0 missing
X4numeric24 unique values
0 missing
SpMin5_Bh.m.numeric25 unique values
0 missing
C.024numeric8 unique values
0 missing
SpMin6_Bh.m.numeric25 unique values
0 missing
DELSnumeric26 unique values
0 missing
SpMin7_Bh.v.numeric26 unique values
0 missing
DLS_consnumeric10 unique values
0 missing
GGI5numeric22 unique values
0 missing
Eig03_AEA.dm.numeric25 unique values
0 missing
DLS_05numeric3 unique values
0 missing
GATS7mnumeric26 unique values
0 missing
Eta_betaS_Anumeric19 unique values
0 missing
O.060numeric4 unique values
0 missing
MATS5inumeric26 unique values
0 missing
CATS2D_05_DLnumeric5 unique values
0 missing
N.069numeric2 unique values
0 missing
N.numeric20 unique values
0 missing
N.075numeric2 unique values
0 missing
CATS2D_06_ALnumeric10 unique values
0 missing
NaaNnumeric2 unique values
0 missing
MATS4vnumeric26 unique values
0 missing
MATS2mnumeric24 unique values
0 missing
JGI7numeric14 unique values
0 missing
P_VSA_MR_5numeric24 unique values
0 missing
Eig01_EAnumeric19 unique values
0 missing
P_VSA_MR_6numeric16 unique values
0 missing
Eig01_EA.bo.numeric16 unique values
0 missing
Eig05_AEA.dm.numeric25 unique values
0 missing
Eig04_AEA.bo.numeric23 unique values
0 missing
P_VSA_MR_7numeric8 unique values
0 missing
Eig04_AEA.ed.numeric23 unique values
0 missing
SM03_EA.bo.numeric20 unique values
0 missing
Eig04_EA.bo.numeric24 unique values
0 missing
MATS2enumeric26 unique values
0 missing
GMTIVnumeric26 unique values
0 missing
SpMax2_Bh.p.numeric25 unique values
0 missing
Psi_i_snumeric26 unique values
0 missing
GATS5pnumeric26 unique values
0 missing
SM05_AEA.bo.numeric25 unique values
0 missing
MATS1pnumeric25 unique values
0 missing
SM06_AEA.bo.numeric24 unique values
0 missing
ATSC4snumeric26 unique values
0 missing
SM09_AEA.bo.numeric19 unique values
0 missing
AMWnumeric25 unique values
0 missing
SM11_AEA.ri.numeric16 unique values
0 missing
ATSC6pnumeric26 unique values
0 missing
SM14_AEA.ri.numeric24 unique values
0 missing
ATSC8pnumeric26 unique values
0 missing
SpAD_EA.dm.numeric15 unique values
0 missing
CATS2D_08_PLnumeric6 unique values
0 missing
SpDiam_EAnumeric19 unique values
0 missing
H.numeric21 unique values
0 missing
SpMax_EAnumeric19 unique values
0 missing
SpMin6_Bh.s.numeric14 unique values
0 missing
SpMax_EA.bo.numeric16 unique values
0 missing
ATS1enumeric25 unique values
0 missing
ZM1MulPernumeric26 unique values
0 missing
ATS1inumeric25 unique values
0 missing
ZM1Pernumeric26 unique values
0 missing
ATS2enumeric25 unique values
0 missing
ZM1Vnumeric25 unique values
0 missing
ATS2inumeric25 unique values
0 missing
ZM2Kupnumeric26 unique values
0 missing
ATS3enumeric26 unique values
0 missing
ZM2MulPernumeric26 unique values
0 missing
ATS3inumeric26 unique values
0 missing
ZM2Pernumeric26 unique values
0 missing
ATS4snumeric26 unique values
0 missing
ZM2Vnumeric26 unique values
0 missing
ATS5enumeric26 unique values
0 missing
SpMin5_Bh.p.numeric24 unique values
0 missing
ATS5pnumeric26 unique values
0 missing
ATSC3enumeric26 unique values
0 missing
ATS5vnumeric25 unique values
0 missing
SpMin6_Bh.p.numeric25 unique values
0 missing
ATS6enumeric26 unique values
0 missing
SpMax1_Bh.e.numeric24 unique values
0 missing
ATS6inumeric26 unique values
0 missing
ATSC3vnumeric26 unique values
0 missing
ATS6pnumeric25 unique values
0 missing
ATSC5mnumeric26 unique values
0 missing
ATS7pnumeric26 unique values
0 missing
ATS7snumeric26 unique values
0 missing
ATS8pnumeric26 unique values
0 missing
ATS8snumeric26 unique values
0 missing
ATS8vnumeric26 unique values
0 missing
ATSC3mnumeric26 unique values
0 missing
ATSC5inumeric26 unique values
0 missing
ATSC6inumeric25 unique values
0 missing
ATSC6vnumeric26 unique values
0 missing
ATSC7inumeric25 unique values
0 missing
ATSC7mnumeric26 unique values
0 missing
ATSC7pnumeric26 unique values
0 missing
ATSC8inumeric26 unique values
0 missing
CATS2D_06_DLnumeric7 unique values
0 missing
CATS2D_07_ALnumeric9 unique values
0 missing
CATS2D_09_LLnumeric8 unique values
0 missing
Chi0_EA.dm.numeric19 unique values
0 missing
Eig03_EA.ed.numeric22 unique values
0 missing
Eta_Lnumeric26 unique values
0 missing
GATS4mnumeric26 unique values
0 missing
GATS4snumeric25 unique values
0 missing
GGI6numeric21 unique values
0 missing
ISIZnumeric20 unique values
0 missing
JGI4numeric17 unique values
0 missing
MATS4enumeric26 unique values
0 missing
MATS4mnumeric25 unique values
0 missing
MATS4pnumeric26 unique values
0 missing
MPC08numeric20 unique values
0 missing
nATnumeric20 unique values
0 missing
nBTnumeric21 unique values
0 missing
P_VSA_p_1numeric18 unique values
0 missing
Senumeric25 unique values
0 missing
Sinumeric25 unique values
0 missing
SM12_AEA.dm.numeric22 unique values
0 missing
SpMax3_Bh.p.numeric23 unique values
0 missing
SpMax3_Bh.v.numeric25 unique values
0 missing
SpMax7_Bh.e.numeric25 unique values
0 missing
SpMax8_Bh.v.numeric19 unique values
0 missing
SpMaxA_AEA.dm.numeric21 unique values
0 missing
SpMin3_Bh.e.numeric21 unique values
0 missing
SpMin3_Bh.i.numeric18 unique values
0 missing
SpMin3_Bh.m.numeric23 unique values
0 missing
SpMin3_Bh.v.numeric19 unique values
0 missing
C.numeric18 unique values
0 missing
nHAccnumeric8 unique values
0 missing
GATS1inumeric25 unique values
0 missing
nCsnumeric8 unique values
0 missing
P_VSA_e_2numeric25 unique values
0 missing
P_VSA_p_3numeric25 unique values
0 missing
P_VSA_v_3numeric25 unique values
0 missing
SpMax1_Bh.v.numeric24 unique values
0 missing
Hypertens.50numeric2 unique values
0 missing
SpMin4_Bh.p.numeric21 unique values
0 missing
TPSA.NO.numeric16 unique values
0 missing
MATS1inumeric25 unique values
0 missing
CATS2D_08_LLnumeric6 unique values
0 missing
Eta_beta_Anumeric23 unique values
0 missing
Eta_betaP_Anumeric20 unique values
0 missing
SpMAD_AEA.dm.numeric23 unique values
0 missing
ATSC6snumeric26 unique values
0 missing
AMRnumeric26 unique values
0 missing
ATS1pnumeric25 unique values
0 missing
ATS1vnumeric25 unique values
0 missing
ATS2pnumeric26 unique values
0 missing
ATS2vnumeric26 unique values
0 missing
ATS4pnumeric26 unique values
0 missing
ATS4vnumeric26 unique values
0 missing
ATS6mnumeric26 unique values
0 missing
ATSC1pnumeric25 unique values
0 missing
ATSC2pnumeric26 unique values
0 missing
ATSC4inumeric25 unique values
0 missing
ATSC5pnumeric26 unique values
0 missing
ATSC6mnumeric26 unique values
0 missing
ATSC8enumeric25 unique values
0 missing
C.002numeric8 unique values
0 missing
CENTnumeric23 unique values
0 missing
Chi1_AEA.bo.numeric24 unique values
0 missing
Chi1_AEA.dm.numeric24 unique values
0 missing
Chi1_AEA.ed.numeric24 unique values
0 missing
Chi1_AEA.ri.numeric24 unique values
0 missing
Chi1_EAnumeric24 unique values
0 missing
Chi1_EA.bo.numeric25 unique values
0 missing
Eig03_AEA.ed.numeric22 unique values
0 missing
Eig03_AEA.ri.numeric20 unique values
0 missing
Eig06_AEA.ri.numeric23 unique values
0 missing
Eig06_EAnumeric21 unique values
0 missing
Eig06_EA.ri.numeric24 unique values
0 missing
Eig09_AEA.ed.numeric19 unique values
0 missing
Eta_Cnumeric26 unique values
0 missing
Eta_epsinumeric25 unique values
0 missing
GATS2vnumeric24 unique values
0 missing
GGI1numeric11 unique values
0 missing
nCrsnumeric5 unique values
0 missing
nCsp3numeric14 unique values
0 missing
ON0Vnumeric24 unique values
0 missing
PHInumeric26 unique values
0 missing
Psi_e_0numeric26 unique values
0 missing
Psi_i_0numeric26 unique values
0 missing
Psi_i_1numeric26 unique values
0 missing
P_VSA_MR_2numeric19 unique values
0 missing
RBNnumeric8 unique values
0 missing
S1Knumeric25 unique values
0 missing
S2Knumeric26 unique values
0 missing
S3Knumeric25 unique values
0 missing
SAtotnumeric26 unique values
0 missing
SM14_AEA.bo.numeric21 unique values
0 missing
Spnumeric25 unique values
0 missing
SpMax7_Bh.m.numeric24 unique values
0 missing
SpMax7_Bh.p.numeric22 unique values
0 missing
SpMin5_Bh.e.numeric23 unique values
0 missing
SpMin5_Bh.i.numeric24 unique values
0 missing
SpMin6_Bh.e.numeric24 unique values
0 missing
SpMin7_Bh.i.numeric24 unique values
0 missing
SpMin8_Bh.e.numeric21 unique values
0 missing
SpMin8_Bh.i.numeric19 unique values
0 missing
SpMin8_Bh.m.numeric26 unique values
0 missing
SpMin8_Bh.p.numeric24 unique values
0 missing
SpMin8_Bh.v.numeric26 unique values
0 missing
SssCH2numeric19 unique values
0 missing
Svnumeric25 unique values
0 missing
TIC1numeric26 unique values
0 missing
VvdwMGnumeric25 unique values
0 missing
VvdwZAZnumeric25 unique values
0 missing
Vxnumeric25 unique values
0 missing
X0vnumeric26 unique values
0 missing
X1Kupnumeric26 unique values
0 missing
X1vnumeric26 unique values
0 missing
X2numeric24 unique values
0 missing
X2vnumeric26 unique values
0 missing
P_VSA_p_2numeric16 unique values
0 missing
ATS3vnumeric26 unique values
0 missing
ATS5snumeric26 unique values
0 missing
ATS6snumeric26 unique values
0 missing
ATS7mnumeric26 unique values
0 missing
ATSC1inumeric24 unique values
0 missing
ATSC2inumeric25 unique values
0 missing
ATSC7enumeric26 unique values
0 missing
ATSC7snumeric26 unique values
0 missing
ATSC8mnumeric26 unique values
0 missing
BIDnumeric20 unique values
0 missing
CATS2D_07_DLnumeric7 unique values
0 missing
Chi0_EA.bo.numeric25 unique values
0 missing

62 properties

26
Number of instances (rows) of the dataset.
371
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.
370
Number of numeric attributes.
1
Number of nominal attributes.
3.28
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.
0.57
Third quartile of skewness among attributes of the numeric type.
11494.12
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.59
First quartile of kurtosis among attributes of the numeric type.
3.59
Third quartile of standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
1.31
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
0.55
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.
67.17
Mean of means among attributes of the numeric type.
-0.71
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.35
First quartile of standard deviation of attributes of the numeric type.
0.8
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.
0.25
Second quartile (Median) of kurtosis among attributes of the numeric type.
14.27
Number of attributes divided by the number of instances.
-0.06
Mean skewness among attributes of the numeric type.
3.77
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.
Percentage of instances belonging to the most frequent class.
41.03
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.
-0.02
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-1.9
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.85
Second quartile (Median) of standard deviation of attributes of the numeric type.
9.73
Maximum kurtosis among attributes of the numeric type.
-0.08
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
14952.31
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.
1.1
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.
99.73
Percentage of numeric attributes.
9.03
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-2.57
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.

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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