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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL325

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL325

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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: CHEMBL325 (TID: 12697), and it has 1891 rows and 354 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.

356 features

pXC50 (target)numeric732 unique values
0 missing
molecule_id (row identifier)nominal1891 unique values
0 missing
nCIRnumeric15 unique values
0 missing
MPC07numeric209 unique values
0 missing
piPC06numeric1010 unique values
0 missing
TRSnumeric37 unique values
0 missing
MPC06numeric179 unique values
0 missing
Rperimnumeric35 unique values
0 missing
piPC08numeric1111 unique values
0 missing
piPC07numeric1091 unique values
0 missing
piPC09numeric1160 unique values
0 missing
nCICnumeric9 unique values
0 missing
PW5numeric64 unique values
0 missing
X5solnumeric1364 unique values
0 missing
piPC10numeric1149 unique values
0 missing
piPC04numeric841 unique values
0 missing
X5numeric1314 unique values
0 missing
TPCnumeric909 unique values
0 missing
SpMax1_Bh.i.numeric299 unique values
0 missing
MPC05numeric170 unique values
0 missing
MWC10numeric956 unique values
0 missing
SM04_EA.dm.numeric550 unique values
0 missing
Wapnumeric1288 unique values
0 missing
TWCnumeric936 unique values
0 missing
MWC09numeric916 unique values
0 missing
X5vnumeric1408 unique values
0 missing
piPC03numeric681 unique values
0 missing
SM08_EA.dm.numeric483 unique values
0 missing
MPC04numeric135 unique values
0 missing
IC3numeric914 unique values
0 missing
D.Dtr05numeric819 unique values
0 missing
MPC08numeric235 unique values
0 missing
X4vnumeric1500 unique values
0 missing
MAXDPnumeric1336 unique values
0 missing
X4solnumeric1375 unique values
0 missing
MPC10numeric279 unique values
0 missing
MWC08numeric920 unique values
0 missing
Qindexnumeric43 unique values
0 missing
MWC07numeric863 unique values
0 missing
CATS2D_07_LLnumeric36 unique values
0 missing
MPC09numeric255 unique values
0 missing
SpMin5_Bh.m.numeric674 unique values
0 missing
X3solnumeric1372 unique values
0 missing
MPC03numeric118 unique values
0 missing
X4numeric1334 unique values
0 missing
SM14_EA.dm.numeric372 unique values
0 missing
CATS2D_05_DLnumeric22 unique values
0 missing
nBMnumeric37 unique values
0 missing
Ucnumeric37 unique values
0 missing
CATS2D_09_LLnumeric40 unique values
0 missing
SM10_EA.dm.numeric432 unique values
0 missing
nCnumeric49 unique values
0 missing
Eig01_EA.ed.numeric784 unique values
0 missing
SM10_AEA.dm.numeric784 unique values
0 missing
SpMax_EA.ed.numeric784 unique values
0 missing
X2Anumeric78 unique values
0 missing
CATS2D_05_ALnumeric27 unique values
0 missing
SpMax1_Bh.v.numeric326 unique values
0 missing
PW4numeric82 unique values
0 missing
SRW09numeric71 unique values
0 missing
Eig07_EA.ri.numeric900 unique values
0 missing
ATS2pnumeric863 unique values
0 missing
N.073numeric3 unique values
0 missing
Eig07_AEA.ri.numeric905 unique values
0 missing
X3numeric1327 unique values
0 missing
Eig12_AEA.ri.numeric1022 unique values
0 missing
MWC06numeric856 unique values
0 missing
Eig06_AEA.bo.numeric791 unique values
0 missing
SNarnumeric235 unique values
0 missing
Xtnumeric151 unique values
0 missing
MWC05numeric787 unique values
0 missing
nR05numeric4 unique values
0 missing
Eig07_EAnumeric788 unique values
0 missing
SM15_AEA.bo.numeric788 unique values
0 missing
Eig13_AEA.ri.numeric1047 unique values
0 missing
Eig13_EAnumeric834 unique values
0 missing
SM07_AEA.dm.numeric834 unique values
0 missing
Eig06_EA.bo.numeric838 unique values
0 missing
Eig01_AEA.dm.numeric340 unique values
0 missing
SpMax_AEA.dm.numeric340 unique values
0 missing
nABnumeric25 unique values
0 missing
P_VSA_e_2numeric1532 unique values
0 missing
SRW05numeric9 unique values
0 missing
SRW07numeric23 unique values
0 missing
IC2numeric952 unique values
0 missing
X3vnumeric1599 unique values
0 missing
Eig13_EA.ri.numeric1016 unique values
0 missing
SM06_EA.dm.numeric537 unique values
0 missing
Eig14_AEA.ed.numeric848 unique values
0 missing
piPC05numeric944 unique values
0 missing
Eig07_AEA.ed.numeric894 unique values
0 missing
Eig13_EA.ed.numeric1006 unique values
0 missing
SM08_AEA.ri.numeric1006 unique values
0 missing
nROHnumeric6 unique values
0 missing
P_VSA_p_2numeric619 unique values
0 missing
Eig08_AEA.dm.numeric818 unique values
0 missing
Eta_betaPnumeric67 unique values
0 missing
SM09_EA.dm.numeric260 unique values
0 missing
SM11_EA.dm.numeric250 unique values
0 missing
Eig06_AEA.ed.numeric844 unique values
0 missing
ATS4vnumeric1005 unique values
0 missing
Eig07_EA.ed.numeric1106 unique values
0 missing
SM02_AEA.ri.numeric1106 unique values
0 missing
Eig06_EA.ed.numeric1104 unique values
0 missing
SM15_AEA.dm.numeric1104 unique values
0 missing
SM12_EA.dm.numeric394 unique values
0 missing
SpMin2_Bh.s.numeric448 unique values
0 missing
SpDiam_EAnumeric531 unique values
0 missing
nCsp2numeric32 unique values
0 missing
X5Anumeric52 unique values
0 missing
Eig14_AEA.ri.numeric1084 unique values
0 missing
ATSC8vnumeric1764 unique values
0 missing
Eig01_EAnumeric527 unique values
0 missing
SM09_AEA.bo.numeric527 unique values
0 missing
SpMax_EAnumeric527 unique values
0 missing
MWC04numeric470 unique values
0 missing
nCarnumeric28 unique values
0 missing
NsOHnumeric8 unique values
0 missing
P_VSA_LogP_2numeric484 unique values
0 missing
SpDiam_EA.bo.numeric549 unique values
0 missing
GATS5snumeric867 unique values
0 missing
SpMax4_Bh.e.numeric625 unique values
0 missing
CATS2D_09_DAnumeric14 unique values
0 missing
SsOHnumeric655 unique values
0 missing
Uinumeric37 unique values
0 missing
Eig09_EAnumeric749 unique values
0 missing
SM03_AEA.dm.numeric749 unique values
0 missing
SpMin6_Bh.p.numeric686 unique values
0 missing
SpDiam_EA.ed.numeric907 unique values
0 missing
SpAD_AEA.dm.numeric1664 unique values
0 missing
SssNHnumeric1331 unique values
0 missing
SpMax7_Bh.v.numeric751 unique values
0 missing
H.048numeric4 unique values
0 missing
MATS8inumeric430 unique values
0 missing
SpMax7_Bh.p.numeric735 unique values
0 missing
SpMAD_EA.dm.numeric562 unique values
0 missing
ATS2vnumeric860 unique values
0 missing
ATSC5inumeric1202 unique values
0 missing
MATS2snumeric368 unique values
0 missing
CATS2D_04_DLnumeric16 unique values
0 missing
P_VSA_LogP_6numeric132 unique values
0 missing
NNRSnumeric13 unique values
0 missing
Eig08_AEA.ri.numeric877 unique values
0 missing
nImidazolesnumeric3 unique values
0 missing
SsNH2numeric344 unique values
0 missing
Eig10_AEA.dm.numeric806 unique values
0 missing
CATS2D_06_ALnumeric23 unique values
0 missing
X0Anumeric95 unique values
0 missing
HNarnumeric283 unique values
0 missing
X1Madnumeric1585 unique values
0 missing
SpAD_EA.ri.numeric1783 unique values
0 missing
NRSnumeric7 unique values
0 missing
SssCH2numeric1391 unique values
0 missing
Chi1_EA.ed.numeric1223 unique values
0 missing
MWC03numeric252 unique values
0 missing
ZM2numeric252 unique values
0 missing
Eig05_AEA.ed.numeric811 unique values
0 missing
Chi0_EA.ed.numeric1315 unique values
0 missing
SpMaxA_EA.ed.numeric365 unique values
0 missing
P_VSA_s_4numeric655 unique values
0 missing
CATS2D_01_LLnumeric30 unique values
0 missing
GGI6numeric631 unique values
0 missing
Eig04_AEA.ri.numeric788 unique values
0 missing
ATSC6vnumeric1771 unique values
0 missing
Eig09_EA.ri.numeric874 unique values
0 missing
SpMaxA_EA.dm.numeric162 unique values
0 missing
GNarnumeric292 unique values
0 missing
ATSC7vnumeric1765 unique values
0 missing
Eig05_EA.ed.numeric1060 unique values
0 missing
SM14_AEA.dm.numeric1060 unique values
0 missing
CATS2D_03_DAnumeric9 unique values
0 missing
Eig09_AEA.ri.numeric903 unique values
0 missing
Eig15_AEA.ri.numeric1060 unique values
0 missing
RDSQnumeric1457 unique values
0 missing
Eig10_AEA.ed.numeric782 unique values
0 missing
SRW10numeric868 unique values
0 missing
Eig04_EAnumeric700 unique values
0 missing
SM12_AEA.bo.numeric700 unique values
0 missing
AMRnumeric1624 unique values
0 missing
X4Anumeric60 unique values
0 missing
P_VSA_MR_3numeric34 unique values
0 missing
SpMin5_Bh.s.numeric734 unique values
0 missing
SRW08numeric813 unique values
0 missing
SpDiam_AEA.dm.numeric364 unique values
0 missing
ATS3vnumeric928 unique values
0 missing
X1solnumeric1130 unique values
0 missing
Eig01_AEA.bo.numeric504 unique values
0 missing
SpMax_AEA.bo.numeric504 unique values
0 missing
CATS2D_01_DDnumeric3 unique values
0 missing
PCDnumeric1157 unique values
0 missing
ATS6pnumeric1146 unique values
0 missing
SpMin6_Bh.m.numeric702 unique values
0 missing
Chi1_AEA.bo.numeric1162 unique values
0 missing
Chi1_AEA.dm.numeric1162 unique values
0 missing
Chi1_AEA.ed.numeric1162 unique values
0 missing
Chi1_AEA.ri.numeric1162 unique values
0 missing
Chi1_EAnumeric1162 unique values
0 missing
SpAD_AEA.bo.numeric1497 unique values
0 missing
Eig09_AEA.dm.numeric804 unique values
0 missing
IC5numeric816 unique values
0 missing
CIDnumeric624 unique values
0 missing
P_VSA_m_2numeric1549 unique values
0 missing
SM09_EAnumeric984 unique values
0 missing
SM08_EAnumeric990 unique values
0 missing
SM13_EAnumeric1070 unique values
0 missing
SM10_EAnumeric1042 unique values
0 missing
SM05_EA.ed.numeric952 unique values
0 missing
Chi0_AEA.bo.numeric939 unique values
0 missing
Chi0_AEA.dm.numeric939 unique values
0 missing
Chi0_AEA.ed.numeric939 unique values
0 missing
Chi0_AEA.ri.numeric939 unique values
0 missing
Chi0_EAnumeric939 unique values
0 missing
P_VSA_i_2numeric1524 unique values
0 missing
SM15_EAnumeric1119 unique values
0 missing
SM11_EAnumeric1043 unique values
0 missing
SM12_EAnumeric1112 unique values
0 missing
SRW06numeric524 unique values
0 missing
SpMax1_Bh.e.numeric299 unique values
0 missing
CATS2D_06_DLnumeric23 unique values
0 missing
RFDnumeric50 unique values
0 missing
Eig05_AEA.ri.numeric882 unique values
0 missing
RCInumeric57 unique values
0 missing
ATSC5vnumeric1762 unique values
0 missing
Eig06_EA.ri.numeric907 unique values
0 missing
CATS2D_07_DLnumeric20 unique values
0 missing
TIC2numeric1603 unique values
0 missing
Eig05_EA.ri.numeric897 unique values
0 missing
nRNHOnumeric3 unique values
0 missing
ATS6vnumeric1103 unique values
0 missing
SpMin8_Bh.s.numeric569 unique values
0 missing
SpAD_EAnumeric1432 unique values
0 missing
ATS7pnumeric1185 unique values
0 missing
Eig04_EA.ri.numeric797 unique values
0 missing
SpMin7_Bh.s.numeric679 unique values
0 missing
SM12_EA.ed.numeric1142 unique values
0 missing
ATSC2mnumeric1586 unique values
0 missing
SaaCHnumeric1739 unique values
0 missing
GGI8numeric498 unique values
0 missing
SRW04numeric177 unique values
0 missing
Eig01_EA.dm.numeric135 unique values
0 missing
SpMax_EA.dm.numeric135 unique values
0 missing
AACnumeric518 unique values
0 missing
IC0numeric518 unique values
0 missing
P_VSA_LogP_3numeric292 unique values
0 missing
SpMax2_Bh.i.numeric338 unique values
0 missing
SM10_AEA.ed.numeric1025 unique values
0 missing
CATS2D_06_PLnumeric7 unique values
0 missing
C.033numeric4 unique values
0 missing
ATS7vnumeric1170 unique values
0 missing
Eig05_EAnumeric774 unique values
0 missing
SM13_AEA.bo.numeric774 unique values
0 missing
SpAD_AEA.ri.numeric1788 unique values
0 missing
SM06_EA.bo.numeric916 unique values
0 missing
MWC02numeric127 unique values
0 missing
ZM1numeric127 unique values
0 missing
CATS2D_08_DLnumeric16 unique values
0 missing
SM11_AEA.ed.numeric1041 unique values
0 missing
MPC01numeric66 unique values
0 missing
MWC01numeric66 unique values
0 missing
nBOnumeric66 unique values
0 missing
SRW02numeric66 unique values
0 missing
JGI5numeric37 unique values
0 missing
MATS1snumeric234 unique values
0 missing
IC4numeric829 unique values
0 missing
Eig06_AEA.ri.numeric911 unique values
0 missing
SpMin8_Bh.v.numeric727 unique values
0 missing
SM02_EA.ri.numeric840 unique values
0 missing
X1numeric987 unique values
0 missing
SpMin6_Bh.i.numeric688 unique values
0 missing
Eig13_AEA.bo.numeric837 unique values
0 missing
SpMin8_Bh.p.numeric728 unique values
0 missing
nArCOnumeric3 unique values
0 missing
ATSC6inumeric1223 unique values
0 missing
Polnumeric100 unique values
0 missing
MAXDNnumeric955 unique values
0 missing
SM13_EA.dm.numeric244 unique values
0 missing
Minumeric80 unique values
0 missing
BBInumeric86 unique values
0 missing
MPC02numeric86 unique values
0 missing
SM02_EAnumeric86 unique values
0 missing
GGI7numeric582 unique values
0 missing
SM03_AEA.ed.numeric677 unique values
0 missing
JGI8numeric20 unique values
0 missing
SM14_AEA.ed.numeric1090 unique values
0 missing
MATS4snumeric329 unique values
0 missing
Eig06_EAnumeric797 unique values
0 missing
SM14_AEA.bo.numeric797 unique values
0 missing
Eig08_EA.ed.numeric1040 unique values
0 missing
SM03_AEA.ri.numeric1040 unique values
0 missing
NssNHnumeric9 unique values
0 missing
SM02_EA.ed.numeric478 unique values
0 missing
SpMax3_Bh.v.numeric570 unique values
0 missing
P_VSA_s_5numeric67 unique values
0 missing
GATS6inumeric435 unique values
0 missing
SpMin7_Bh.m.numeric714 unique values
0 missing
ATS5mnumeric1074 unique values
0 missing
Eig08_EAnumeric777 unique values
0 missing
SM02_AEA.dm.numeric777 unique values
0 missing
SM08_AEA.bo.numeric904 unique values
0 missing
X1vnumeric1534 unique values
0 missing
ATS8pnumeric1230 unique values
0 missing
SpMin6_Bh.s.numeric675 unique values
0 missing
SM06_AEA.ed.numeric925 unique values
0 missing
BIC0numeric202 unique values
0 missing
SM04_EA.ed.numeric993 unique values
0 missing
SM13_AEA.ed.numeric1055 unique values
0 missing
MATS3snumeric460 unique values
0 missing
CIC0numeric966 unique values
0 missing
Eig12_EAnumeric804 unique values
0 missing
SM06_AEA.dm.numeric804 unique values
0 missing
Eig12_AEA.bo.numeric814 unique values
0 missing
SM07_EAnumeric605 unique values
0 missing
Eig01_EA.bo.numeric538 unique values
0 missing
SM11_AEA.ri.numeric538 unique values
0 missing
SpMax_EA.bo.numeric538 unique values
0 missing
CIC1numeric1046 unique values
0 missing
SM09_AEA.ed.numeric1026 unique values
0 missing
ON1Vnumeric1214 unique values
0 missing
Eig07_AEA.dm.numeric866 unique values
0 missing
SaaNnumeric774 unique values
0 missing
TPSA.NO.numeric608 unique values
0 missing
Xindexnumeric383 unique values
0 missing
SIC1numeric320 unique values
0 missing
ATS5pnumeric1077 unique values
0 missing
Psi_i_0numeric1494 unique values
0 missing
TIC1numeric1533 unique values
0 missing
SM03_AEA.bo.numeric722 unique values
0 missing
Chi0_EA.bo.numeric1288 unique values
0 missing
SpMin1_Bh.v.numeric215 unique values
0 missing
Rbridnumeric9 unique values
0 missing
SpMin5_Bh.e.numeric705 unique values
0 missing
SpMax7_Bh.m.numeric756 unique values
0 missing
Eig13_EA.bo.numeric946 unique values
0 missing
SM15_EA.dm.numeric241 unique values
0 missing
O.056numeric6 unique values
0 missing
ATS8inumeric1231 unique values
0 missing
SpMin1_Bh.p.numeric204 unique values
0 missing
SM03_EA.ed.numeric376 unique values
0 missing
SM02_AEA.ed.numeric254 unique values
0 missing
SM07_AEA.ed.numeric950 unique values
0 missing
ATSC4vnumeric1755 unique values
0 missing
SpMin6_Bh.e.numeric707 unique values
0 missing
Eig15_EA.ri.numeric1052 unique values
0 missing
Eig01_AEA.ed.numeric562 unique values
0 missing
SpMax_AEA.ed.numeric562 unique values
0 missing
N.072numeric8 unique values
0 missing
Eig01_AEA.ri.numeric560 unique values
0 missing
SpMax_AEA.ri.numeric560 unique values
0 missing
C.039numeric3 unique values
0 missing
SpMin5_Bh.i.numeric702 unique values
0 missing
GATS8inumeric471 unique values
0 missing
SM14_EA.ed.numeric1115 unique values
0 missing
ATS7inumeric1200 unique values
0 missing
SM06_EAnumeric869 unique values
0 missing
SpMin8_Bh.i.numeric717 unique values
0 missing
CATS2D_08_LLnumeric37 unique values
0 missing

62 properties

1891
Number of instances (rows) of the dataset.
356
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.
355
Number of numeric attributes.
1
Number of nominal attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
0
Percentage of binary attributes.
0
Percentage of instances having missing values.
0
Percentage of missing values.
99.72
Percentage of numeric attributes.
0.28
Percentage of nominal attributes.
First quartile of entropy among attributes.
2.05
First quartile of kurtosis among attributes of the numeric type.
1.56
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
-0.61
First quartile of skewness among attributes of the numeric type.
0.33
First quartile of standard deviation of attributes of the numeric type.
Second quartile (Median) of entropy among attributes.
3.91
Second quartile (Median) of kurtosis among attributes of the numeric type.
4.1
Second quartile (Median) of means among attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
0.21
Second quartile (Median) of skewness among attributes of the numeric type.
0.64
Second quartile (Median) of standard deviation of attributes of the numeric type.
Third quartile of entropy among attributes.
6.93
Third quartile of kurtosis among attributes of the numeric type.
10.05
Third quartile of means among attributes of the numeric type.
Third quartile of mutual information between the nominal attributes and the target attribute.
1.44
Third quartile of skewness among attributes of the numeric type.
2.64
Third quartile of standard deviation of attributes of the numeric type.
0.1
Average class difference between consecutive instances.
93.73
Mean of means among attributes of the numeric type.
Entropy of the target attribute values.
0.19
Number of attributes divided by the number of instances.
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.
Number of instances belonging to the most frequent class.
Maximum entropy among attributes.
1203.62
Maximum kurtosis among attributes of the numeric type.
28894.4
Maximum of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
The maximum number of distinct values among attributes of the nominal type.
31.08
Maximum skewness among attributes of the numeric type.
86646.65
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
9.48
Mean kurtosis among attributes of the numeric type.
0
Number of binary attributes.
Average mutual information between the nominal attributes and the target attribute.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Average number of distinct values among the attributes of the nominal type.
0.48
Mean skewness among attributes of the numeric type.
248.21
Mean standard deviation of attributes of the numeric type.
Minimal entropy among attributes.
-1.86
Minimum kurtosis among attributes of the numeric type.
-0.15
Minimum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
The minimal number of distinct values among attributes of the nominal type.
-2.71
Minimum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
Number of instances belonging to the least frequent class.

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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