Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2069161

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2069161

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: CHEMBL2069161 (TID: 104598), and it has 59 rows and 361 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.

363 features

pXC50 (target)numeric48 unique values
0 missing
molecule_id (row identifier)nominal59 unique values
0 missing
Svnumeric49 unique values
0 missing
GNarnumeric25 unique values
0 missing
UNIPnumeric31 unique values
0 missing
RBFnumeric30 unique values
0 missing
Wapnumeric35 unique values
0 missing
HNarnumeric21 unique values
0 missing
X1Kupnumeric55 unique values
0 missing
X0Anumeric12 unique values
0 missing
X2numeric37 unique values
0 missing
SaaCHnumeric57 unique values
0 missing
piPC08numeric43 unique values
0 missing
SaaNnumeric55 unique values
0 missing
O.numeric27 unique values
0 missing
SpMaxA_AEA.dm.numeric25 unique values
0 missing
Eig04_EA.bo.numeric34 unique values
0 missing
SpMaxA_EA.dm.numeric19 unique values
0 missing
Eig05_EA.bo.numeric36 unique values
0 missing
Vindexnumeric25 unique values
0 missing
SM04_EA.bo.numeric39 unique values
0 missing
Xindexnumeric29 unique values
0 missing
SM06_EA.bo.numeric44 unique values
0 missing
Yindexnumeric29 unique values
0 missing
SM08_EA.bo.numeric43 unique values
0 missing
Eta_sh_pnumeric37 unique values
0 missing
SM14_AEA.ri.numeric34 unique values
0 missing
GATS5enumeric53 unique values
0 missing
SM15_AEA.ri.numeric36 unique values
0 missing
GATS5snumeric55 unique values
0 missing
ATS5mnumeric51 unique values
0 missing
ATSC7mnumeric57 unique values
0 missing
ATS6vnumeric55 unique values
0 missing
ATSC7pnumeric56 unique values
0 missing
ATSC1inumeric49 unique values
0 missing
N.067numeric2 unique values
0 missing
ATSC2pnumeric53 unique values
0 missing
nRNHRnumeric2 unique values
0 missing
ATSC4pnumeric57 unique values
0 missing
SM03_AEA.bo.numeric37 unique values
0 missing
DBInumeric18 unique values
0 missing
SpMax3_Bh.i.numeric30 unique values
0 missing
Eig07_EA.bo.numeric36 unique values
0 missing
SpMax3_Bh.m.numeric36 unique values
0 missing
Eig08_EA.ed.numeric37 unique values
0 missing
SpMax3_Bh.p.numeric30 unique values
0 missing
Eig12_AEA.ed.numeric25 unique values
0 missing
SpMax3_Bh.v.numeric30 unique values
0 missing
Eig12_EAnumeric19 unique values
0 missing
JGI9numeric7 unique values
0 missing
Eig12_EA.ed.numeric24 unique values
0 missing
AMRnumeric53 unique values
0 missing
Eta_Cnumeric57 unique values
0 missing
ATS1mnumeric48 unique values
0 missing
Eta_Lnumeric54 unique values
0 missing
ATS1pnumeric48 unique values
0 missing
PHInumeric48 unique values
0 missing
ATS1vnumeric48 unique values
0 missing
S1Knumeric48 unique values
0 missing
ATS2pnumeric52 unique values
0 missing
S3Knumeric51 unique values
0 missing
ATS2vnumeric50 unique values
0 missing
SM03_AEA.ri.numeric37 unique values
0 missing
ATS6mnumeric55 unique values
0 missing
SM06_AEA.dm.numeric19 unique values
0 missing
ATS7mnumeric55 unique values
0 missing
SM07_AEA.ri.numeric24 unique values
0 missing
ATS7pnumeric54 unique values
0 missing
SpMax7_Bh.i.numeric40 unique values
0 missing
ATS8mnumeric53 unique values
0 missing
SpMax7_Bh.v.numeric28 unique values
0 missing
ATS8pnumeric56 unique values
0 missing
SpMin5_Bh.e.numeric50 unique values
0 missing
ATS8vnumeric55 unique values
0 missing
SpMin5_Bh.i.numeric46 unique values
0 missing
ATSC2inumeric48 unique values
0 missing
SpMin6_Bh.e.numeric37 unique values
0 missing
ATSC6pnumeric57 unique values
0 missing
SpMin6_Bh.s.numeric33 unique values
0 missing
ATSC7inumeric55 unique values
0 missing
SpMin6_Bh.v.numeric42 unique values
0 missing
ATSC8inumeric56 unique values
0 missing
X4vnumeric57 unique values
0 missing
ATSC8mnumeric57 unique values
0 missing
X5vnumeric57 unique values
0 missing
BBInumeric22 unique values
0 missing
ATS8enumeric56 unique values
0 missing
CENTnumeric39 unique values
0 missing
ATSC2mnumeric53 unique values
0 missing
Chi0_AEA.bo.numeric34 unique values
0 missing
Chi1_EA.dm.numeric38 unique values
0 missing
Chi0_AEA.dm.numeric34 unique values
0 missing
CSInumeric38 unique values
0 missing
Chi0_AEA.ed.numeric34 unique values
0 missing
Eig07_AEA.bo.numeric34 unique values
0 missing
Chi0_AEA.ri.numeric34 unique values
0 missing
Eig12_AEA.bo.numeric20 unique values
0 missing
Chi0_EAnumeric34 unique values
0 missing
Eig12_AEA.ri.numeric25 unique values
0 missing
Chi0_EA.bo.numeric40 unique values
0 missing
Eig12_EA.bo.numeric22 unique values
0 missing
Chi0_EA.ed.numeric38 unique values
0 missing
Eig12_EA.ri.numeric28 unique values
0 missing
Chi0_EA.ri.numeric54 unique values
0 missing
MSDnumeric36 unique values
0 missing
Chi1_AEA.bo.numeric37 unique values
0 missing
SssCH2numeric54 unique values
0 missing
Chi1_AEA.dm.numeric37 unique values
0 missing
SssNHnumeric54 unique values
0 missing
Chi1_AEA.ed.numeric37 unique values
0 missing
X5solnumeric41 unique values
0 missing
Chi1_AEA.ri.numeric37 unique values
0 missing
MATS7snumeric52 unique values
0 missing
Chi1_EAnumeric37 unique values
0 missing
piPC07numeric42 unique values
0 missing
Chi1_EA.bo.numeric42 unique values
0 missing
IVDEnumeric26 unique values
0 missing
Chi1_EA.ed.numeric39 unique values
0 missing
JGTnumeric37 unique values
0 missing
Chi1_EA.ri.numeric56 unique values
0 missing
Eig03_EA.bo.numeric27 unique values
0 missing
CIDnumeric31 unique values
0 missing
Eig04_AEA.bo.numeric39 unique values
0 missing
Eig05_AEA.bo.numeric35 unique values
0 missing
Eta_betaPnumeric12 unique values
0 missing
Eig05_AEA.ed.numeric26 unique values
0 missing
SM13_AEA.ri.numeric27 unique values
0 missing
Eig05_AEA.ri.numeric41 unique values
0 missing
Uinumeric10 unique values
0 missing
Eig05_EAnumeric31 unique values
0 missing
Psi_e_Anumeric44 unique values
0 missing
Eig05_EA.ed.numeric37 unique values
0 missing
Psi_i_Anumeric44 unique values
0 missing
Eig13_AEA.bo.numeric22 unique values
0 missing
SRW05numeric7 unique values
0 missing
Eig13_AEA.ed.numeric16 unique values
0 missing
SRW07numeric10 unique values
0 missing
Eig13_AEA.ri.numeric36 unique values
0 missing
SRW09numeric11 unique values
0 missing
Eig13_EAnumeric17 unique values
0 missing
ZM1Pernumeric54 unique values
0 missing
Eig13_EA.bo.numeric29 unique values
0 missing
ATS8snumeric55 unique values
0 missing
Eig13_EA.ed.numeric19 unique values
0 missing
Eig13_AEA.dm.numeric24 unique values
0 missing
Eig13_EA.ri.numeric33 unique values
0 missing
SpMax1_Bh.m.numeric30 unique values
0 missing
Eig14_AEA.dm.numeric31 unique values
0 missing
JGI2numeric25 unique values
0 missing
Eig14_AEA.ed.numeric15 unique values
0 missing
P_VSA_LogP_3numeric21 unique values
0 missing
Eig14_AEA.ri.numeric30 unique values
0 missing
SpMAD_AEA.dm.numeric38 unique values
0 missing
Eig14_EAnumeric12 unique values
0 missing
ALOGPnumeric53 unique values
0 missing
Eig14_EA.bo.numeric21 unique values
0 missing
CATS2D_09_ALnumeric10 unique values
0 missing
Eig14_EA.ed.numeric14 unique values
0 missing
IC4numeric43 unique values
0 missing
Eig14_EA.ri.numeric30 unique values
0 missing
ATS1inumeric49 unique values
0 missing
Eig15_AEA.dm.numeric29 unique values
0 missing
Eig09_EAnumeric29 unique values
0 missing
Eig15_AEA.ed.numeric23 unique values
0 missing
Eig10_EAnumeric28 unique values
0 missing
Eig15_AEA.ri.numeric36 unique values
0 missing
GATS2mnumeric48 unique values
0 missing
Eig15_EAnumeric26 unique values
0 missing
SM03_AEA.dm.numeric29 unique values
0 missing
Eig15_EA.bo.numeric35 unique values
0 missing
SM04_AEA.dm.numeric28 unique values
0 missing
Eig15_EA.ed.numeric27 unique values
0 missing
TIC4numeric44 unique values
0 missing
Eig15_EA.ri.numeric40 unique values
0 missing
TIC5numeric42 unique values
0 missing
Eta_alphanumeric39 unique values
0 missing
SaasCnumeric55 unique values
0 missing
Eta_betaSnumeric28 unique values
0 missing
piPC06numeric40 unique values
0 missing
GMTInumeric39 unique values
0 missing
MATS5enumeric52 unique values
0 missing
IACnumeric48 unique values
0 missing
C.028numeric3 unique values
0 missing
IDETnumeric39 unique values
0 missing
ZM2Kupnumeric55 unique values
0 missing
IDMTnumeric39 unique values
0 missing
nNnumeric5 unique values
0 missing
IVDMnumeric25 unique values
0 missing
SpMAD_EA.dm.numeric31 unique values
0 missing
LPRSnumeric39 unique values
0 missing
CATS2D_08_ALnumeric12 unique values
0 missing
MATS1mnumeric35 unique values
0 missing
ATS1enumeric48 unique values
0 missing
MAXDPnumeric55 unique values
0 missing
ATS4pnumeric56 unique values
0 missing
MDDDnumeric39 unique values
0 missing
ATS5pnumeric53 unique values
0 missing
MPC01numeric17 unique values
0 missing
ATS5vnumeric52 unique values
0 missing
MPC02numeric22 unique values
0 missing
ATSC1pnumeric49 unique values
0 missing
MPC03numeric25 unique values
0 missing
ATSC3inumeric54 unique values
0 missing
MPC04numeric25 unique values
0 missing
ATSC5mnumeric57 unique values
0 missing
MPC08numeric32 unique values
0 missing
Eig07_EA.ri.numeric43 unique values
0 missing
MPC09numeric33 unique values
0 missing
Eig11_EA.bo.numeric24 unique values
0 missing
MPC10numeric34 unique values
0 missing
NssCH2numeric8 unique values
0 missing
MWnumeric49 unique values
0 missing
SpMin4_Bh.s.numeric36 unique values
0 missing
MWC01numeric17 unique values
0 missing
MWC02numeric26 unique values
0 missing
MWC03numeric31 unique values
0 missing
MWC04numeric37 unique values
0 missing
MWC05numeric36 unique values
0 missing
MWC06numeric37 unique values
0 missing
MWC07numeric37 unique values
0 missing
MWC08numeric39 unique values
0 missing
MWC09numeric37 unique values
0 missing
MWC10numeric36 unique values
0 missing
nBOnumeric17 unique values
0 missing
nCICnumeric4 unique values
0 missing
nCIRnumeric4 unique values
0 missing
NRSnumeric4 unique values
0 missing
piPC01numeric25 unique values
0 missing
piPC02numeric37 unique values
0 missing
piPC09numeric43 unique values
0 missing
Psi_i_0numeric47 unique values
0 missing
Psi_i_1numeric51 unique values
0 missing
Qindexnumeric12 unique values
0 missing
RBNnumeric9 unique values
0 missing
RDCHInumeric38 unique values
0 missing
RDSQnumeric39 unique values
0 missing
Rperimnumeric9 unique values
0 missing
S0Knumeric31 unique values
0 missing
SCBOnumeric25 unique values
0 missing
SM02_AEA.bo.numeric37 unique values
0 missing
SM02_AEA.ed.numeric31 unique values
0 missing
SM02_EAnumeric22 unique values
0 missing
SM02_EA.bo.numeric37 unique values
0 missing
SM04_EAnumeric32 unique values
0 missing
SM07_AEA.dm.numeric17 unique values
0 missing
SM08_AEA.dm.numeric12 unique values
0 missing
SM08_AEA.ri.numeric19 unique values
0 missing
SM09_AEA.dm.numeric26 unique values
0 missing
SM09_AEA.ri.numeric14 unique values
0 missing
SM10_AEA.ri.numeric27 unique values
0 missing
SM13_AEA.bo.numeric31 unique values
0 missing
SM14_AEA.dm.numeric37 unique values
0 missing
SMTInumeric39 unique values
0 missing
SMTIVnumeric56 unique values
0 missing
SNarnumeric25 unique values
0 missing
Spnumeric49 unique values
0 missing
SpAD_AEA.bo.numeric44 unique values
0 missing
SpAD_AEA.ed.numeric39 unique values
0 missing
SpAD_AEA.ri.numeric55 unique values
0 missing
SpAD_EAnumeric39 unique values
0 missing
SpAD_EA.bo.numeric44 unique values
0 missing
SpAD_EA.ed.numeric39 unique values
0 missing
SpMax3_Bh.e.numeric30 unique values
0 missing
SpMax4_Bh.e.numeric40 unique values
0 missing
SpMax4_Bh.i.numeric38 unique values
0 missing
SpMax4_Bh.m.numeric40 unique values
0 missing
SpMax4_Bh.p.numeric44 unique values
0 missing
SpMax4_Bh.v.numeric41 unique values
0 missing
SpMax5_Bh.e.numeric45 unique values
0 missing
SpMax5_Bh.i.numeric48 unique values
0 missing
SpMax5_Bh.m.numeric46 unique values
0 missing
SpMax5_Bh.p.numeric45 unique values
0 missing
SpMax5_Bh.v.numeric48 unique values
0 missing
SpMax6_Bh.m.numeric47 unique values
0 missing
SpMaxA_AEA.bo.numeric28 unique values
0 missing
SpMaxA_AEA.ed.numeric28 unique values
0 missing
SpMaxA_AEA.ri.numeric25 unique values
0 missing
SpMaxA_EAnumeric21 unique values
0 missing
SpMaxA_EA.bo.numeric27 unique values
0 missing
SpMaxA_EA.ri.numeric19 unique values
0 missing
SpMin7_Bh.e.numeric22 unique values
0 missing
SpMin7_Bh.i.numeric28 unique values
0 missing
SpMin7_Bh.p.numeric35 unique values
0 missing
SRW02numeric17 unique values
0 missing
SRW04numeric26 unique values
0 missing
TIC0numeric48 unique values
0 missing
TPCnumeric31 unique values
0 missing
TRSnumeric9 unique values
0 missing
TWCnumeric38 unique values
0 missing
VvdwMGnumeric49 unique values
0 missing
Vxnumeric49 unique values
0 missing
X0vnumeric51 unique values
0 missing
X1numeric34 unique values
0 missing
X1solnumeric36 unique values
0 missing
X1vnumeric55 unique values
0 missing
X2solnumeric41 unique values
0 missing
X2vnumeric55 unique values
0 missing
X3numeric39 unique values
0 missing
X3solnumeric41 unique values
0 missing
X3vnumeric55 unique values
0 missing
X4numeric39 unique values
0 missing
X4solnumeric41 unique values
0 missing
XMODnumeric54 unique values
0 missing
Xtnumeric25 unique values
0 missing
Xunumeric39 unique values
0 missing
ZM1numeric26 unique values
0 missing
ZM1Madnumeric52 unique values
0 missing
ZM2numeric31 unique values
0 missing
Eig14_AEA.bo.numeric19 unique values
0 missing
nBMnumeric10 unique values
0 missing
piPC03numeric39 unique values
0 missing
piPC04numeric41 unique values
0 missing
Ucnumeric10 unique values
0 missing
nABnumeric9 unique values
0 missing
nCarnumeric10 unique values
0 missing
P_VSA_e_2numeric50 unique values
0 missing
JGI8numeric8 unique values
0 missing
CATS2D_06_AAnumeric3 unique values
0 missing
PDInumeric32 unique values
0 missing
N.075numeric4 unique values
0 missing
NaaNnumeric4 unique values
0 missing
Eta_betanumeric35 unique values
0 missing
Eta_sh_ynumeric38 unique values
0 missing
JGI6numeric10 unique values
0 missing
JGI7numeric8 unique values
0 missing
P_VSA_LogP_2numeric19 unique values
0 missing
SM04_AEA.bo.numeric39 unique values
0 missing
ATS4mnumeric53 unique values
0 missing
Eig15_AEA.bo.numeric30 unique values
0 missing
GMTIVnumeric56 unique values
0 missing
PW4numeric16 unique values
0 missing
S2Knumeric49 unique values
0 missing
SpMax7_Bh.e.numeric42 unique values
0 missing
SpMax7_Bh.p.numeric31 unique values
0 missing
SpMin6_Bh.i.numeric40 unique values
0 missing
ZM2MulPernumeric56 unique values
0 missing
ZM2Pernumeric56 unique values
0 missing
ZM2Vnumeric50 unique values
0 missing
ATS6pnumeric56 unique values
0 missing
ATS7vnumeric54 unique values
0 missing
ATSC5inumeric55 unique values
0 missing
ATSC5pnumeric56 unique values
0 missing
ATSC6inumeric57 unique values
0 missing
BIDnumeric16 unique values
0 missing
Dznumeric35 unique values
0 missing
HDcpxnumeric29 unique values
0 missing
IC5numeric40 unique values
0 missing
IDDMnumeric25 unique values
0 missing
IDMnumeric34 unique values
0 missing
MPC06numeric30 unique values
0 missing
MPC07numeric32 unique values
0 missing
nSKnumeric15 unique values
0 missing
ON1numeric32 unique values
0 missing
Psi_e_0numeric56 unique values
0 missing
Psi_e_1numeric56 unique values
0 missing
SM02_EA.ed.numeric35 unique values
0 missing
SM03_AEA.ed.numeric35 unique values
0 missing
SpAD_AEA.dm.numeric48 unique values
0 missing
SpAD_EA.ri.numeric56 unique values
0 missing
SpMin7_Bh.s.numeric36 unique values
0 missing
SpMin7_Bh.v.numeric21 unique values
0 missing
SpMin8_Bh.i.numeric34 unique values
0 missing
SRW06numeric35 unique values
0 missing

62 properties

59
Number of instances (rows) of the dataset.
363
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.
362
Number of numeric attributes.
1
Number of nominal attributes.
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.
6.15
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
1.12
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.
-0.62
Mean skewness among attributes of the numeric type.
4.04
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
100.88
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.
-0.66
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-1.91
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.41
Second quartile (Median) of standard deviation of attributes of the numeric type.
30.68
Maximum kurtosis among attributes of the numeric type.
-0.1
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
35057.08
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.
2.46
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.
99.72
Percentage of numeric attributes.
12.48
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-4.99
Minimum skewness among attributes of the numeric type.
0.28
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
3.7
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
-0.21
Third quartile of skewness among attributes of the numeric type.
9433.59
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
0.6
First quartile of kurtosis among attributes of the numeric type.
2.11
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.
1.55
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
2.35
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.
360.56
Mean of means among attributes of the numeric type.
-1.15
First quartile of skewness among attributes of the numeric type.
0.47
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0.16
First 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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