Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL236

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL236

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: CHEMBL236 (TID: 136), and it has 4085 rows and 355 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.

357 features

pXC50 (target)numeric1666 unique values
0 missing
molecule_id (row identifier)nominal4085 unique values
0 missing
ATS2pnumeric1096 unique values
0 missing
Eig01_EA.ed.numeric1220 unique values
0 missing
Eig06_AEA.ed.numeric1414 unique values
0 missing
SM10_AEA.dm.numeric1220 unique values
0 missing
nCICnumeric14 unique values
0 missing
SpMax_EA.ed.numeric1220 unique values
0 missing
SM03_EA.dm.numeric284 unique values
0 missing
nArOHnumeric5 unique values
0 missing
SpMax6_Bh.p.numeric876 unique values
0 missing
Eig01_AEA.ed.numeric820 unique values
0 missing
Eig08_AEA.ri.numeric1341 unique values
0 missing
SpMax_AEA.ed.numeric820 unique values
0 missing
CATS2D_06_DLnumeric35 unique values
0 missing
O.057numeric6 unique values
0 missing
ON1Vnumeric2132 unique values
0 missing
nR08numeric6 unique values
0 missing
Ramnumeric41 unique values
0 missing
Eig01_EA.bo.numeric781 unique values
0 missing
X5vnumeric2752 unique values
0 missing
SM11_AEA.ri.numeric781 unique values
0 missing
MPC04numeric226 unique values
0 missing
SpMax_EA.bo.numeric781 unique values
0 missing
Eta_L_Anumeric226 unique values
0 missing
SM13_EA.ed.numeric1805 unique values
0 missing
ATS2inumeric1154 unique values
0 missing
SpDiam_EA.ed.numeric1494 unique values
0 missing
Eig08_AEA.ed.numeric1515 unique values
0 missing
SpDiam_EA.bo.numeric802 unique values
0 missing
SpMax7_Bh.i.numeric866 unique values
0 missing
SM14_EA.ed.numeric1771 unique values
0 missing
nHnumeric121 unique values
0 missing
Eig01_EAnumeric763 unique values
0 missing
C.028numeric5 unique values
0 missing
SM09_AEA.bo.numeric763 unique values
0 missing
Polnumeric155 unique values
0 missing
SpDiam_EAnumeric762 unique values
0 missing
ATSC5mnumeric3550 unique values
0 missing
SpMax_EAnumeric763 unique values
0 missing
IC4numeric1326 unique values
0 missing
SM15_EA.ed.numeric1751 unique values
0 missing
C.006numeric12 unique values
0 missing
SpMin1_Bh.s.numeric534 unique values
0 missing
Eig09_EA.ri.numeric1332 unique values
0 missing
Eig01_AEA.ri.numeric786 unique values
0 missing
piPC05numeric1308 unique values
0 missing
SpMax_AEA.ri.numeric786 unique values
0 missing
P_VSA_LogP_2numeric988 unique values
0 missing
SM12_EA.ed.numeric1834 unique values
0 missing
MPC03numeric175 unique values
0 missing
SpDiam_AEA.bo.numeric849 unique values
0 missing
ATSC7mnumeric3549 unique values
0 missing
SM11_EA.ed.numeric1822 unique values
0 missing
P_VSA_p_1numeric186 unique values
0 missing
nCrqnumeric5 unique values
0 missing
ATSC7inumeric2106 unique values
0 missing
SpDiam_EA.ri.numeric808 unique values
0 missing
SM09_EAnumeric1676 unique values
0 missing
Eig01_EA.ri.numeric802 unique values
0 missing
ATSC1mnumeric2724 unique values
0 missing
SpMax_EA.ri.numeric802 unique values
0 missing
SpMin6_Bh.m.numeric714 unique values
0 missing
Eig01_AEA.bo.numeric801 unique values
0 missing
X4vnumeric2828 unique values
0 missing
SpMax_AEA.bo.numeric801 unique values
0 missing
Eta_Lnumeric2833 unique values
0 missing
SM15_EA.dm.numeric519 unique values
0 missing
ATSC1pnumeric2409 unique values
0 missing
ATS7inumeric1574 unique values
0 missing
SpMax1_Bh.v.numeric332 unique values
0 missing
D.Dtr03numeric418 unique values
0 missing
SM06_EAnumeric1388 unique values
0 missing
nR03numeric3 unique values
0 missing
SpMAD_EAnumeric224 unique values
0 missing
SRW03numeric3 unique values
0 missing
Eig09_EA.ed.numeric1911 unique values
0 missing
Eig01_AEA.dm.numeric842 unique values
0 missing
SM04_AEA.ri.numeric1911 unique values
0 missing
SpMax_AEA.dm.numeric842 unique values
0 missing
SM08_AEA.bo.numeric1363 unique values
0 missing
C.004numeric5 unique values
0 missing
SIC0numeric207 unique values
0 missing
nCqnumeric5 unique values
0 missing
Eta_FL_Anumeric217 unique values
0 missing
SM09_EA.dm.numeric566 unique values
0 missing
X3vnumeric2908 unique values
0 missing
GGI2numeric142 unique values
0 missing
SM03_AEA.ed.numeric1139 unique values
0 missing
SM13_EA.dm.numeric520 unique values
0 missing
SpMax7_Bh.e.numeric869 unique values
0 missing
SpDiam_AEA.dm.numeric842 unique values
0 missing
SpMAD_EA.ri.numeric263 unique values
0 missing
Eig04_EA.ri.numeric994 unique values
0 missing
SpMax2_Bh.s.numeric601 unique values
0 missing
SM15_EA.ri.numeric2182 unique values
0 missing
ATS2enumeric1139 unique values
0 missing
SM11_EA.dm.numeric540 unique values
0 missing
Eig08_EAnumeric1276 unique values
0 missing
SM10_EA.dm.numeric938 unique values
0 missing
SM02_AEA.dm.numeric1276 unique values
0 missing
Eig10_AEA.ed.numeric1404 unique values
0 missing
TPCnumeric1754 unique values
0 missing
SpMin1_Bh.m.numeric259 unique values
0 missing
Eig03_AEA.bo.numeric802 unique values
0 missing
Eig06_EA.ed.numeric2099 unique values
0 missing
SRW06numeric890 unique values
0 missing
SM15_AEA.dm.numeric2099 unique values
0 missing
SpMin2_Bh.i.numeric389 unique values
0 missing
P_VSA_LogP_4numeric543 unique values
0 missing
MWC04numeric790 unique values
0 missing
SpDiam_AEA.ed.numeric1233 unique values
0 missing
ATSC3mnumeric3332 unique values
0 missing
SM10_EA.ed.numeric1886 unique values
0 missing
Eig04_AEA.ri.numeric969 unique values
0 missing
SpDiam_EA.dm.numeric318 unique values
0 missing
Eig10_EA.ri.numeric1355 unique values
0 missing
SM12_EA.ri.numeric2095 unique values
0 missing
Eig03_EAnumeric814 unique values
0 missing
D.Dtr12numeric776 unique values
0 missing
SM11_AEA.bo.numeric814 unique values
0 missing
SM09_EA.ed.numeric1855 unique values
0 missing
nR09numeric8 unique values
0 missing
SM14_EA.ri.numeric2217 unique values
0 missing
SpMin3_Bh.s.numeric530 unique values
0 missing
ATSC5vnumeric3445 unique values
0 missing
ATS2vnumeric1107 unique values
0 missing
NsssCHnumeric19 unique values
0 missing
SpMax6_Bh.e.numeric871 unique values
0 missing
Eig05_EA.ri.numeric1158 unique values
0 missing
X5solnumeric2649 unique values
0 missing
SpMin1_Bh.e.numeric242 unique values
0 missing
Eig07_EA.ed.numeric2065 unique values
0 missing
SpMin5_Bh.s.numeric728 unique values
0 missing
SM02_AEA.ri.numeric2065 unique values
0 missing
SM08_EA.dm.numeric1062 unique values
0 missing
Eig09_AEA.ed.numeric1471 unique values
0 missing
ATS4enumeric1343 unique values
0 missing
SM04_EAnumeric540 unique values
0 missing
nR12numeric4 unique values
0 missing
Eig11_AEA.ed.numeric1429 unique values
0 missing
SM10_EA.ri.numeric2023 unique values
0 missing
nR11numeric7 unique values
0 missing
ATS4pnumeric1316 unique values
0 missing
MATS1inumeric495 unique values
0 missing
ATS3inumeric1242 unique values
0 missing
TIC2numeric3286 unique values
0 missing
SpMin1_Bh.p.numeric229 unique values
0 missing
SpMax1_Bh.m.numeric465 unique values
0 missing
MPC05numeric314 unique values
0 missing
ATSC4mnumeric3490 unique values
0 missing
MWC10numeric1491 unique values
0 missing
SpMax6_Bh.i.numeric836 unique values
0 missing
ATS5pnumeric1397 unique values
0 missing
CATS2D_01_LLnumeric45 unique values
0 missing
nCrsnumeric22 unique values
0 missing
ATS7enumeric1584 unique values
0 missing
MWC09numeric1460 unique values
0 missing
Eig15_AEA.ed.numeric1427 unique values
0 missing
H.052numeric37 unique values
0 missing
H.numeric246 unique values
0 missing
SRW09numeric182 unique values
0 missing
IC3numeric1397 unique values
0 missing
SM14_EA.dm.numeric845 unique values
0 missing
SpMAD_AEA.ri.numeric230 unique values
0 missing
Eig02_AEA.ed.numeric1004 unique values
0 missing
SpMax1_Bh.e.numeric316 unique values
0 missing
SM12_EA.dm.numeric898 unique values
0 missing
SM02_AEA.ed.numeric430 unique values
0 missing
SM13_EA.ri.numeric2138 unique values
0 missing
SpMax5_Bh.i.numeric773 unique values
0 missing
ATS4vnumeric1327 unique values
0 missing
Eig04_EAnumeric899 unique values
0 missing
MWC07numeric1338 unique values
0 missing
SM12_AEA.bo.numeric899 unique values
0 missing
ATSC6vnumeric3442 unique values
0 missing
X1MulPernumeric2868 unique values
0 missing
SpMin1_Bh.v.numeric230 unique values
0 missing
SpMax7_Bh.p.numeric861 unique values
0 missing
SpMax5_Bh.p.numeric849 unique values
0 missing
Eig07_EAnumeric1250 unique values
0 missing
Eig05_AEA.ri.numeric1177 unique values
0 missing
SM15_AEA.bo.numeric1250 unique values
0 missing
SM05_EA.ri.numeric1533 unique values
0 missing
BIC0numeric191 unique values
0 missing
SM11_EA.ri.numeric2021 unique values
0 missing
MWC03numeric412 unique values
0 missing
ATSC6inumeric2072 unique values
0 missing
ZM2numeric412 unique values
0 missing
X4Anumeric67 unique values
0 missing
Rbridnumeric16 unique values
0 missing
SM09_EA.ri.numeric1943 unique values
0 missing
Infective.80numeric2 unique values
0 missing
ATSC5pnumeric3369 unique values
0 missing
CATS2D_06_DDnumeric19 unique values
0 missing
SM07_EA.dm.numeric583 unique values
0 missing
C.025numeric12 unique values
0 missing
Eig10_EAnumeric1260 unique values
0 missing
ATS7pnumeric1569 unique values
0 missing
SM04_AEA.dm.numeric1260 unique values
0 missing
Eta_Cnumeric3517 unique values
0 missing
ATS3vnumeric1209 unique values
0 missing
ATSC4vnumeric3352 unique values
0 missing
SM13_AEA.ed.numeric1853 unique values
0 missing
nCsp3numeric53 unique values
0 missing
CATS2D_04_AAnumeric7 unique values
0 missing
Eig05_EAnumeric1084 unique values
0 missing
SM13_AEA.bo.numeric1084 unique values
0 missing
Eig09_EA.bo.numeric1409 unique values
0 missing
SM12_AEA.ed.numeric1821 unique values
0 missing
ATSC5inumeric2064 unique values
0 missing
Eig10_AEA.ri.numeric1358 unique values
0 missing
nR06numeric11 unique values
0 missing
C.008numeric16 unique values
0 missing
X5Anumeric53 unique values
0 missing
SM14_AEA.ed.numeric1836 unique values
0 missing
SM05_EA.ed.numeric1790 unique values
0 missing
P_VSA_i_4numeric420 unique values
0 missing
SM08_EA.ed.numeric1886 unique values
0 missing
ATS6inumeric1492 unique values
0 missing
ATS5inumeric1402 unique values
0 missing
NaasCnumeric16 unique values
0 missing
SpDiam_AEA.ri.numeric980 unique values
0 missing
Hynumeric1031 unique values
0 missing
X3Anumeric81 unique values
0 missing
SM05_AEA.ed.numeric1393 unique values
0 missing
Eig03_EA.ri.numeric845 unique values
0 missing
SM15_AEA.ed.numeric1823 unique values
0 missing
Mvnumeric201 unique values
0 missing
SM06_EA.ed.numeric1856 unique values
0 missing
ATS5enumeric1431 unique values
0 missing
SM08_EA.ri.numeric1845 unique values
0 missing
GGI7numeric1100 unique values
0 missing
Eta_C_Anumeric965 unique values
0 missing
ATSC4pnumeric3313 unique values
0 missing
ATS3pnumeric1220 unique values
0 missing
ATS6pnumeric1457 unique values
0 missing
C.002numeric28 unique values
0 missing
ATS6enumeric1496 unique values
0 missing
ATSC3vnumeric3213 unique values
0 missing
SM10_AEA.ed.numeric1774 unique values
0 missing
SM04_AEA.ed.numeric1306 unique values
0 missing
SpMin6_Bh.s.numeric804 unique values
0 missing
Eig10_AEA.bo.numeric1372 unique values
0 missing
SpMin1_Bh.i.numeric244 unique values
0 missing
ATSC6mnumeric3567 unique values
0 missing
SM11_AEA.ed.numeric1816 unique values
0 missing
SM02_EA.ed.numeric847 unique values
0 missing
SpMin4_Bh.s.numeric632 unique values
0 missing
GGI5numeric1017 unique values
0 missing
Eig08_EA.ed.numeric1989 unique values
0 missing
SM03_AEA.ri.numeric1989 unique values
0 missing
SM04_EA.ri.numeric1354 unique values
0 missing
Qindexnumeric69 unique values
0 missing
SM10_EAnumeric1761 unique values
0 missing
ATS7vnumeric1611 unique values
0 missing
ATS4inumeric1349 unique values
0 missing
Eig07_AEA.ed.numeric1520 unique values
0 missing
P_VSA_e_3numeric371 unique values
0 missing
ATSC3pnumeric3142 unique values
0 missing
SM05_EAnumeric272 unique values
0 missing
SM07_EA.ed.numeric1896 unique values
0 missing
Eig02_EA.ed.numeric1551 unique values
0 missing
SM11_AEA.dm.numeric1551 unique values
0 missing
SM07_EA.ri.numeric1800 unique values
0 missing
ATSC2vnumeric2923 unique values
0 missing
ATS5vnumeric1411 unique values
0 missing
SM14_EAnumeric1922 unique values
0 missing
Eig01_EA.dm.numeric251 unique values
0 missing
SpMax_EA.dm.numeric251 unique values
0 missing
SM12_EAnumeric1896 unique values
0 missing
SM15_EAnumeric1892 unique values
0 missing
Eig04_AEA.ed.numeric1184 unique values
0 missing
SM09_AEA.ed.numeric1702 unique values
0 missing
X2Anumeric101 unique values
0 missing
MPC09numeric733 unique values
0 missing
MPC08numeric645 unique values
0 missing
MPC06numeric415 unique values
0 missing
ATSC4inumeric1964 unique values
0 missing
SM06_EA.ri.numeric1617 unique values
0 missing
nCsnumeric36 unique values
0 missing
CMC.80numeric2 unique values
0 missing
Eig03_AEA.ri.numeric857 unique values
0 missing
SM13_EAnumeric1914 unique values
0 missing
GGI6numeric1304 unique values
0 missing
X4numeric2600 unique values
0 missing
SRW10numeric1317 unique values
0 missing
Eig12_EAnumeric1387 unique values
0 missing
SM06_AEA.dm.numeric1387 unique values
0 missing
Eig03_EA.ed.numeric1786 unique values
0 missing
SM12_AEA.dm.numeric1786 unique values
0 missing
P_VSA_MR_2numeric695 unique values
0 missing
MPC10numeric792 unique values
0 missing
MPC07numeric548 unique values
0 missing
SM05_EA.dm.numeric541 unique values
0 missing
ATSC6pnumeric3367 unique values
0 missing
TWCnumeric1457 unique values
0 missing
Eig02_EA.ri.numeric785 unique values
0 missing
nSnumeric3 unique values
0 missing
ATS3enumeric1243 unique values
0 missing
NssCH2numeric32 unique values
0 missing
SM11_EAnumeric1865 unique values
0 missing
TRSnumeric58 unique values
0 missing
ATSC7pnumeric3351 unique values
0 missing
Eta_Bnumeric953 unique values
0 missing
ATSC1vnumeric2534 unique values
0 missing
NsOHnumeric8 unique values
0 missing
MATS1vnumeric194 unique values
0 missing
ATSC3inumeric1731 unique values
0 missing
SM04_EA.ed.numeric1644 unique values
0 missing
X5numeric2584 unique values
0 missing
CATS2D_01_AAnumeric6 unique values
0 missing
SpMin7_Bh.s.numeric874 unique values
0 missing
DLS_05numeric3 unique values
0 missing
CATS2D_03_LLnumeric50 unique values
0 missing
P_VSA_e_5numeric269 unique values
0 missing
CIC0numeric1339 unique values
0 missing
MWC08numeric1390 unique values
0 missing
Eig07_EA.ri.numeric1326 unique values
0 missing
Chi1_EA.dm.numeric2786 unique values
0 missing
Eig12_EA.ri.numeric1484 unique values
0 missing
SM08_AEA.ed.numeric1656 unique values
0 missing
Eig02_EA.dm.numeric270 unique values
0 missing
GGI3numeric617 unique values
0 missing
SM06_AEA.ed.numeric1470 unique values
0 missing
Eig13_AEA.ed.numeric1382 unique values
0 missing
SRW08numeric1243 unique values
0 missing
nCIRnumeric50 unique values
0 missing
SM03_EA.ri.numeric1166 unique values
0 missing
P_VSA_e_1numeric97 unique values
0 missing
P_VSA_m_1numeric96 unique values
0 missing
P_VSA_v_1numeric96 unique values
0 missing
P_VSA_s_2numeric158 unique values
0 missing
SM07_EAnumeric1241 unique values
0 missing
CATS2D_05_LLnumeric52 unique values
0 missing
SAdonnumeric246 unique values
0 missing
Eig14_AEA.ed.numeric1432 unique values
0 missing
Eig08_EA.ri.numeric1289 unique values
0 missing
SM07_AEA.ed.numeric1567 unique values
0 missing
SpMin5_Bh.m.numeric661 unique values
0 missing
ATSC2pnumeric2803 unique values
0 missing
ATS8pnumeric1727 unique values
0 missing
SM03_EA.ed.numeric1000 unique values
0 missing
nCb.numeric15 unique values
0 missing
ATSC7vnumeric3451 unique values
0 missing
MWC05numeric1187 unique values
0 missing
NssssCnumeric7 unique values
0 missing
Eig12_AEA.ed.numeric1403 unique values
0 missing
SpMin8_Bh.s.numeric896 unique values
0 missing
SpMAD_EA.ed.numeric1358 unique values
0 missing
GGI4numeric1456 unique values
0 missing
nR10numeric8 unique values
0 missing
MWC06numeric1272 unique values
0 missing
ATS8vnumeric1769 unique values
0 missing
SM08_EAnumeric1627 unique values
0 missing
CATS2D_02_DLnumeric23 unique values
0 missing
MATS8snumeric586 unique values
0 missing

62 properties

4085
Number of instances (rows) of the dataset.
357
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.
356
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.
0.09
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
0.7
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.
0.8
Mean skewness among attributes of the numeric type.
4.83
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
7.27
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.
0.34
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-1.99
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.68
Second quartile (Median) of standard deviation of attributes of the numeric type.
103.12
Maximum kurtosis among attributes of the numeric type.
-0.07
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
367.87
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.
3.16
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.
11.39
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-1.21
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.
6.91
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.
1.42
Third quartile of skewness among attributes of the numeric type.
178.17
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.4
First quartile of kurtosis among attributes of the numeric type.
2.04
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.
2.48
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
2.81
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.
16.16
Mean of means among attributes of the numeric type.
0.12
First quartile of skewness among attributes of the numeric type.
-0.16
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0.37
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
Define a new task