Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL308

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL308

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: CHEMBL308 (TID: 12071), and it has 1852 rows and 278 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.

280 features

pXC50 (target)numeric408 unique values
0 missing
molecule_id (row identifier)nominal1852 unique values
0 missing
CATS2D_03_ALnumeric21 unique values
0 missing
C.018numeric3 unique values
0 missing
nPyrrolesnumeric3 unique values
0 missing
nN.CO.2numeric2 unique values
0 missing
NdsNnumeric4 unique values
0 missing
SpMax2_Bh.e.numeric353 unique values
0 missing
SdsNnumeric198 unique values
0 missing
SpMax2_Bh.i.numeric346 unique values
0 missing
JGI10numeric21 unique values
0 missing
C.017numeric4 unique values
0 missing
P_VSA_i_2numeric1599 unique values
0 missing
nR.Ctnumeric4 unique values
0 missing
SaaNnumeric1236 unique values
0 missing
nSO2Nnumeric3 unique values
0 missing
Eig11_AEA.ed.numeric859 unique values
0 missing
nCconjnumeric11 unique values
0 missing
SM02_EA.ri.numeric741 unique values
0 missing
SddssSnumeric188 unique values
0 missing
IC2numeric844 unique values
0 missing
NddssSnumeric3 unique values
0 missing
BIC2numeric228 unique values
0 missing
P_VSA_s_1numeric7 unique values
0 missing
SM03_AEA.ed.numeric643 unique values
0 missing
S.110numeric3 unique values
0 missing
Eta_betaS_Anumeric133 unique values
0 missing
Eig01_EA.bo.numeric548 unique values
0 missing
SIC1numeric288 unique values
0 missing
SM11_AEA.ri.numeric548 unique values
0 missing
SM13_AEA.ed.numeric1060 unique values
0 missing
SpMax_EA.bo.numeric548 unique values
0 missing
SM07_EA.ri.numeric973 unique values
0 missing
Eta_sh_xnumeric74 unique values
0 missing
Eig05_AEA.ed.numeric825 unique values
0 missing
SpDiam_EA.bo.numeric554 unique values
0 missing
SM04_EA.bo.numeric748 unique values
0 missing
MATS1mnumeric255 unique values
0 missing
SM05_EA.ed.numeric985 unique values
0 missing
Eig01_AEA.dm.numeric620 unique values
0 missing
XMODnumeric1665 unique values
0 missing
SpMax_AEA.dm.numeric620 unique values
0 missing
MATS4vnumeric463 unique values
0 missing
SpDiam_AEA.dm.numeric623 unique values
0 missing
ZM2Madnumeric1719 unique values
0 missing
nHetnumeric17 unique values
0 missing
GATS5vnumeric448 unique values
0 missing
nCONNnumeric3 unique values
0 missing
Eig01_EA.ri.numeric523 unique values
0 missing
SpMax_EA.ri.numeric523 unique values
0 missing
SpMax1_Bh.s.numeric244 unique values
0 missing
C.041numeric5 unique values
0 missing
SRW09numeric142 unique values
0 missing
SRW07numeric39 unique values
0 missing
ATSC2snumeric1756 unique values
0 missing
SM05_EAnumeric114 unique values
0 missing
ATSC1snumeric1652 unique values
0 missing
C.040numeric5 unique values
0 missing
SM07_EAnumeric612 unique values
0 missing
CATS2D_04_DLnumeric14 unique values
0 missing
SM03_EA.ed.numeric421 unique values
0 missing
SM08_AEA.bo.numeric821 unique values
0 missing
SM08_EAnumeric897 unique values
0 missing
Eig04_EA.dm.numeric66 unique values
0 missing
SM09_EAnumeric960 unique values
0 missing
SaaNHnumeric408 unique values
0 missing
Eig02_AEA.bo.numeric606 unique values
0 missing
CATS2D_05_PLnumeric7 unique values
0 missing
CATS2D_05_DLnumeric18 unique values
0 missing
D.Dtr09numeric916 unique values
0 missing
Eig02_EA.bo.numeric690 unique values
0 missing
SM12_AEA.ri.numeric690 unique values
0 missing
SM07_AEA.bo.numeric797 unique values
0 missing
D.Dtr05numeric1141 unique values
0 missing
SpDiam_EA.ri.numeric536 unique values
0 missing
NdsCHnumeric5 unique values
0 missing
ATSC7enumeric769 unique values
0 missing
SM10_EAnumeric968 unique values
0 missing
N.072numeric5 unique values
0 missing
C.042numeric3 unique values
0 missing
SM11_EAnumeric1017 unique values
0 missing
C.032numeric3 unique values
0 missing
SM12_EAnumeric1034 unique values
0 missing
CATS2D_04_DDnumeric5 unique values
0 missing
nCbHnumeric17 unique values
0 missing
SpMax2_Bh.v.numeric378 unique values
0 missing
SM15_EA.bo.numeric1075 unique values
0 missing
SpDiam_EA.ed.numeric955 unique values
0 missing
SM13_EAnumeric1058 unique values
0 missing
SM03_EAnumeric19 unique values
0 missing
Eig03_EAnumeric655 unique values
0 missing
SM11_AEA.bo.numeric655 unique values
0 missing
MATS2snumeric509 unique values
0 missing
H.049numeric5 unique values
0 missing
C.numeric173 unique values
0 missing
SM14_EAnumeric1073 unique values
0 missing
P_VSA_MR_6numeric1332 unique values
0 missing
SM08_AEA.ed.numeric907 unique values
0 missing
CATS2D_04_DAnumeric8 unique values
0 missing
SM11_AEA.ed.numeric1021 unique values
0 missing
SM14_EA.bo.numeric1067 unique values
0 missing
SdsCHnumeric223 unique values
0 missing
Eig03_AEA.ri.numeric704 unique values
0 missing
SM07_AEA.ed.numeric877 unique values
0 missing
SM06_AEA.bo.numeric759 unique values
0 missing
CATS2D_06_LLnumeric26 unique values
0 missing
MAXDNnumeric1202 unique values
0 missing
Eig02_EAnumeric622 unique values
0 missing
SM10_AEA.bo.numeric622 unique values
0 missing
GGI1numeric24 unique values
0 missing
D.Dtr10numeric304 unique values
0 missing
SM14_EA.dm.numeric325 unique values
0 missing
SM08_EA.dm.numeric459 unique values
0 missing
Eig02_AEA.ri.numeric637 unique values
0 missing
Eig01_AEA.bo.numeric455 unique values
0 missing
SpMax_AEA.bo.numeric455 unique values
0 missing
SM15_EAnumeric1095 unique values
0 missing
SM12_EA.dm.numeric355 unique values
0 missing
SM14_AEA.ed.numeric1069 unique values
0 missing
N.073numeric5 unique values
0 missing
nR05numeric6 unique values
0 missing
MATS4snumeric476 unique values
0 missing
SM06_EA.dm.numeric527 unique values
0 missing
SM13_EA.bo.numeric1060 unique values
0 missing
SM10_EA.dm.numeric381 unique values
0 missing
SM11_EA.bo.numeric1049 unique values
0 missing
SRW05numeric11 unique values
0 missing
SpDiam_EA.dm.numeric143 unique values
0 missing
SM07_EA.bo.numeric958 unique values
0 missing
SM15_AEA.ed.numeric1111 unique values
0 missing
SdssCnumeric720 unique values
0 missing
SpMax3_Bh.i.numeric502 unique values
0 missing
SM05_AEA.bo.numeric729 unique values
0 missing
Eig05_EA.dm.numeric45 unique values
0 missing
SM10_EA.bo.numeric1020 unique values
0 missing
CATS2D_07_DAnumeric7 unique values
0 missing
SpMax8_Bh.s.numeric894 unique values
0 missing
PW2numeric78 unique values
0 missing
Eig02_AEA.ed.numeric757 unique values
0 missing
Eig03_AEA.bo.numeric650 unique values
0 missing
SM08_EA.bo.numeric947 unique values
0 missing
SM12_EA.bo.numeric1035 unique values
0 missing
CATS2D_01_LLnumeric23 unique values
0 missing
CATS2D_04_LLnumeric24 unique values
0 missing
SM09_EA.bo.numeric1008 unique values
0 missing
nR09numeric7 unique values
0 missing
SM03_EA.bo.numeric131 unique values
0 missing
CATS2D_04_PLnumeric6 unique values
0 missing
SM06_EA.ed.numeric1001 unique values
0 missing
SpMax2_Bh.p.numeric409 unique values
0 missing
SpMax2_Bh.s.numeric445 unique values
0 missing
NdssCnumeric10 unique values
0 missing
Eig03_EA.bo.numeric751 unique values
0 missing
SM13_AEA.ri.numeric751 unique values
0 missing
C.035numeric3 unique values
0 missing
SM04_EA.dm.numeric563 unique values
0 missing
CATS2D_08_DPnumeric6 unique values
0 missing
SM07_EA.ed.numeric1054 unique values
0 missing
TPSA.NO.numeric897 unique values
0 missing
CATS2D_05_DAnumeric8 unique values
0 missing
Eig08_AEA.ed.numeric940 unique values
0 missing
SpMin2_Bh.e.numeric341 unique values
0 missing
N.numeric158 unique values
0 missing
ATSC3snumeric1772 unique values
0 missing
GATS6mnumeric712 unique values
0 missing
SpMAD_EA.ed.numeric763 unique values
0 missing
SpMax2_Bh.m.numeric468 unique values
0 missing
P_VSA_MR_7numeric232 unique values
0 missing
SM02_AEA.ed.numeric201 unique values
0 missing
SpMax1_Bh.m.numeric404 unique values
0 missing
MATS4pnumeric451 unique values
0 missing
CATS2D_02_AAnumeric8 unique values
0 missing
SM04_EAnumeric248 unique values
0 missing
TPSA.Tot.numeric942 unique values
0 missing
ATSC5enumeric792 unique values
0 missing
Eig09_EAnumeric776 unique values
0 missing
SM03_AEA.dm.numeric776 unique values
0 missing
ZM2MulPernumeric1729 unique values
0 missing
SM03_EA.ri.numeric734 unique values
0 missing
SpAD_EA.ed.numeric1481 unique values
0 missing
SM04_AEA.bo.numeric708 unique values
0 missing
SM08_EA.ed.numeric1104 unique values
0 missing
X2numeric1328 unique values
0 missing
P_VSA_e_3numeric450 unique values
0 missing
SpMin4_Bh.i.numeric621 unique values
0 missing
Eig02_EA.ri.numeric613 unique values
0 missing
SM05_EA.bo.numeric841 unique values
0 missing
GGI10numeric280 unique values
0 missing
SaaSnumeric197 unique values
0 missing
Psi_e_1numeric1395 unique values
0 missing
P_VSA_e_2numeric1603 unique values
0 missing
SM15_EA.ed.numeric1165 unique values
0 missing
SM06_EAnumeric790 unique values
0 missing
GATS1snumeric573 unique values
0 missing
H.048numeric5 unique values
0 missing
C.034numeric5 unique values
0 missing
ZM2Vnumeric387 unique values
0 missing
SaasCnumeric1563 unique values
0 missing
CATS2D_05_LLnumeric26 unique values
0 missing
IVDEnumeric346 unique values
0 missing
SpMin4_Bh.p.numeric550 unique values
0 missing
nR06numeric7 unique values
0 missing
SpMAD_AEA.ri.numeric170 unique values
0 missing
CATS2D_02_LLnumeric29 unique values
0 missing
SpMAD_EA.bo.numeric406 unique values
0 missing
Eta_B_Anumeric36 unique values
0 missing
Eig06_AEA.ed.numeric909 unique values
0 missing
Hynumeric567 unique values
0 missing
PCDnumeric1123 unique values
0 missing
NaaNHnumeric3 unique values
0 missing
ATS2mnumeric718 unique values
0 missing
P_VSA_p_3numeric1604 unique values
0 missing
P_VSA_v_3numeric1604 unique values
0 missing
SpMin3_Bh.i.numeric520 unique values
0 missing
SM14_EA.ed.numeric1157 unique values
0 missing
P_VSA_i_4numeric550 unique values
0 missing
CATS2D_07_DDnumeric5 unique values
0 missing
Eig01_EA.dm.numeric121 unique values
0 missing
SpMax_EA.dm.numeric121 unique values
0 missing
ATS2snumeric870 unique values
0 missing
ATSC4enumeric779 unique values
0 missing
Eig07_AEA.ed.numeric925 unique values
0 missing
BIC1numeric257 unique values
0 missing
SpMin3_Bh.e.numeric506 unique values
0 missing
SaaaCnumeric861 unique values
0 missing
Eig02_EA.ed.numeric1026 unique values
0 missing
SM11_AEA.dm.numeric1026 unique values
0 missing
Eig01_EA.ed.numeric819 unique values
0 missing
SM10_AEA.dm.numeric819 unique values
0 missing
SpMax_EA.ed.numeric819 unique values
0 missing
CATS2D_04_AAnumeric10 unique values
0 missing
SpMax1_Bh.e.numeric280 unique values
0 missing
C.024numeric17 unique values
0 missing
IC1numeric774 unique values
0 missing
CATS2D_03_LLnumeric27 unique values
0 missing
SM06_EA.bo.numeric874 unique values
0 missing
Eig08_EA.bo.numeric864 unique values
0 missing
NaaaCnumeric8 unique values
0 missing
JGI1numeric156 unique values
0 missing
MWC04numeric402 unique values
0 missing
CATS2D_07_DLnumeric14 unique values
0 missing
SRW06numeric471 unique values
0 missing
ATS7mnumeric1024 unique values
0 missing
ATSC3enumeric669 unique values
0 missing
Eig04_EA.ed.numeric1161 unique values
0 missing
SM13_AEA.dm.numeric1161 unique values
0 missing
P_VSA_LogP_4numeric630 unique values
0 missing
MATS4enumeric525 unique values
0 missing
SM05_EA.ri.numeric900 unique values
0 missing
SM10_EA.ed.numeric1118 unique values
0 missing
CATS2D_07_LLnumeric25 unique values
0 missing
ATS3snumeric828 unique values
0 missing
MATS5pnumeric442 unique values
0 missing
GGI6numeric687 unique values
0 missing
IACnumeric1340 unique values
0 missing
TIC0numeric1340 unique values
0 missing
SRW08numeric720 unique values
0 missing
BBInumeric59 unique values
0 missing
MPC02numeric59 unique values
0 missing
SM02_EAnumeric59 unique values
0 missing
ATS8mnumeric1053 unique values
0 missing
GATS4mnumeric583 unique values
0 missing
X2vnumeric1535 unique values
0 missing
nArNHRnumeric5 unique values
0 missing
C.027numeric5 unique values
0 missing
SpMax6_Bh.s.numeric897 unique values
0 missing
N.078numeric3 unique values
0 missing
GATS1inumeric711 unique values
0 missing
D.Dtr06numeric1482 unique values
0 missing
SpMax5_Bh.s.numeric847 unique values
0 missing
SM12_AEA.ed.numeric1018 unique values
0 missing
SpMin4_Bh.v.numeric556 unique values
0 missing
Eig08_EAnumeric786 unique values
0 missing
SM02_AEA.dm.numeric786 unique values
0 missing
P_VSA_s_3numeric1415 unique values
0 missing
SpMAD_EAnumeric165 unique values
0 missing
GATS4vnumeric457 unique values
0 missing
SM09_AEA.ed.numeric944 unique values
0 missing
SM10_AEA.ed.numeric952 unique values
0 missing
Eig07_AEA.bo.numeric761 unique values
0 missing

62 properties

1852
Number of instances (rows) of the dataset.
280
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.
279
Number of numeric attributes.
1
Number of nominal attributes.
Maximum entropy among attributes.
-1.58
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.49
Second quartile (Median) of standard deviation of attributes of the numeric type.
167.73
Maximum kurtosis among attributes of the numeric type.
-0.49
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
450.91
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.
3.15
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.
99.64
Percentage of numeric attributes.
9.95
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-2.59
Minimum skewness among attributes of the numeric type.
0.36
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
11.11
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
1.08
Third quartile of skewness among attributes of the numeric type.
119.94
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
0.47
First quartile of kurtosis among attributes of the numeric type.
1.23
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.
0.98
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
4.89
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.
16.11
Mean of means among attributes of the numeric type.
-0.47
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.25
First quartile of standard deviation of attributes of the numeric type.
0.13
Average class difference between consecutive instances.
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.
0.15
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
1.04
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.
0.49
Mean skewness among attributes of the numeric type.
3.98
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
4.61
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.
0.13
Second quartile (Median) of skewness among 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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