Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1824

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1824

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: CHEMBL1824 (TID: 188), and it has 2230 rows and 352 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.

354 features

pXC50 (target)numeric801 unique values
0 missing
molecule_id (row identifier)nominal2230 unique values
0 missing
Eig01_EA.bo.numeric567 unique values
0 missing
C.030numeric3 unique values
0 missing
SM11_AEA.ri.numeric567 unique values
0 missing
nArNHRnumeric4 unique values
0 missing
SpMax_EA.bo.numeric567 unique values
0 missing
SssNHnumeric1305 unique values
0 missing
Eig14_AEA.ri.numeric1224 unique values
0 missing
nPyrimidinesnumeric3 unique values
0 missing
Xunumeric1662 unique values
0 missing
Neoplastic.80numeric2 unique values
0 missing
nCb.numeric17 unique values
0 missing
C.029numeric5 unique values
0 missing
Eta_alphanumeric966 unique values
0 missing
CATS2D_07_AAnumeric9 unique values
0 missing
TIC1numeric1824 unique values
0 missing
ATSC2mnumeric1933 unique values
0 missing
Eig08_AEA.ri.numeric972 unique values
0 missing
Infective.80numeric2 unique values
0 missing
ATSC2pnumeric1791 unique values
0 missing
Eig03_EA.dm.numeric119 unique values
0 missing
SpMin3_Bh.v.numeric474 unique values
0 missing
CMC.80numeric2 unique values
0 missing
Eig08_EAnumeric880 unique values
0 missing
SssOnumeric969 unique values
0 missing
SM02_AEA.dm.numeric880 unique values
0 missing
SpMin3_Bh.s.numeric611 unique values
0 missing
ATS1snumeric880 unique values
0 missing
CATS2D_04_DAnumeric8 unique values
0 missing
SpMaxA_EA.bo.numeric198 unique values
0 missing
IC4numeric897 unique values
0 missing
Eig10_AEA.dm.numeric1042 unique values
0 missing
ICRnumeric754 unique values
0 missing
GMTIVnumeric1999 unique values
0 missing
Eig11_EAnumeric906 unique values
0 missing
ATS4vnumeric1028 unique values
0 missing
SM05_AEA.dm.numeric906 unique values
0 missing
IACnumeric1609 unique values
0 missing
Eig11_AEA.dm.numeric1042 unique values
0 missing
TIC0numeric1609 unique values
0 missing
MDDDnumeric1657 unique values
0 missing
Chi1_EA.bo.numeric1639 unique values
0 missing
DECCnumeric1108 unique values
0 missing
Eig15_AEA.dm.numeric1168 unique values
0 missing
Inflammat.80numeric2 unique values
0 missing
Eig12_AEA.bo.numeric967 unique values
0 missing
MATS1pnumeric335 unique values
0 missing
SpMax8_Bh.p.numeric755 unique values
0 missing
HVcpxnumeric963 unique values
0 missing
Yindexnumeric609 unique values
0 missing
Eig11_AEA.ri.numeric1060 unique values
0 missing
Eta_epsinumeric1320 unique values
0 missing
Eig13_AEA.dm.numeric1098 unique values
0 missing
IC3numeric951 unique values
0 missing
RDCHInumeric1236 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
Eig11_EA.bo.numeric1023 unique values
0 missing
CATS2D_05_LLnumeric29 unique values
0 missing
Eig15_AEA.ri.numeric1232 unique values
0 missing
Eig14_AEA.dm.numeric1132 unique values
0 missing
P_VSA_LogP_7numeric172 unique values
0 missing
SpMin3_Bh.p.numeric447 unique values
0 missing
SNarnumeric259 unique values
0 missing
Eig08_EA.ri.numeric961 unique values
0 missing
Xtnumeric147 unique values
0 missing
Psi_i_0numeric1867 unique values
0 missing
Chi1_EA.ed.numeric1469 unique values
0 missing
Xindexnumeric347 unique values
0 missing
Eig15_AEA.bo.numeric1033 unique values
0 missing
H.047numeric40 unique values
0 missing
Chi0_EA.ed.numeric1583 unique values
0 missing
Eig13_EA.ri.numeric1154 unique values
0 missing
CENTnumeric1333 unique values
0 missing
P_VSA_e_1numeric57 unique values
0 missing
Eig11_EA.ri.numeric1061 unique values
0 missing
P_VSA_m_1numeric57 unique values
0 missing
CSInumeric1040 unique values
0 missing
P_VSA_v_1numeric57 unique values
0 missing
CATS2D_05_DAnumeric12 unique values
0 missing
Eig03_EAnumeric681 unique values
0 missing
IDMTnumeric1710 unique values
0 missing
SM11_AEA.bo.numeric681 unique values
0 missing
ECCnumeric670 unique values
0 missing
ATS6inumeric1187 unique values
0 missing
GMTInumeric1673 unique values
0 missing
X2numeric1556 unique values
0 missing
Eig15_EA.ri.numeric1191 unique values
0 missing
Eig10_EA.ri.numeric1028 unique values
0 missing
Eig12_EA.ri.numeric1086 unique values
0 missing
Eig13_AEA.ri.numeric1196 unique values
0 missing
Eig15_EAnumeric1016 unique values
0 missing
X1MulPernumeric1773 unique values
0 missing
SM09_AEA.dm.numeric1016 unique values
0 missing
ATS4pnumeric1039 unique values
0 missing
Chi0_EA.ri.numeric1969 unique values
0 missing
Psi_e_0numeric1764 unique values
0 missing
Eig12_EAnumeric963 unique values
0 missing
O.060numeric6 unique values
0 missing
SM06_AEA.dm.numeric963 unique values
0 missing
SpMin4_Bh.p.numeric617 unique values
0 missing
Chi0_AEA.bo.numeric1129 unique values
0 missing
Psi_i_1numeric1933 unique values
0 missing
Chi0_AEA.dm.numeric1129 unique values
0 missing
SpAD_AEA.bo.numeric1741 unique values
0 missing
Chi0_AEA.ed.numeric1129 unique values
0 missing
SpMax8_Bh.v.numeric755 unique values
0 missing
Chi0_AEA.ri.numeric1129 unique values
0 missing
Eig10_EA.bo.numeric993 unique values
0 missing
Chi0_EAnumeric1129 unique values
0 missing
Eig14_EAnumeric1025 unique values
0 missing
X1solnumeric1433 unique values
0 missing
SM08_AEA.dm.numeric1025 unique values
0 missing
Eig12_AEA.ri.numeric1116 unique values
0 missing
Eig05_EA.ri.numeric945 unique values
0 missing
SpMaxA_AEA.bo.numeric204 unique values
0 missing
X1Pernumeric1760 unique values
0 missing
Eig12_AEA.dm.numeric1065 unique values
0 missing
ATS1inumeric902 unique values
0 missing
Chi1_AEA.bo.numeric1453 unique values
0 missing
DLS_01numeric4 unique values
0 missing
Chi1_AEA.dm.numeric1453 unique values
0 missing
Svnumeric1777 unique values
0 missing
Chi1_AEA.ed.numeric1453 unique values
0 missing
Vindexnumeric261 unique values
0 missing
Chi1_AEA.ri.numeric1453 unique values
0 missing
Eig04_EA.ri.numeric833 unique values
0 missing
Chi1_EAnumeric1453 unique values
0 missing
Eig10_EAnumeric918 unique values
0 missing
Eig15_EA.ed.numeric1234 unique values
0 missing
SM04_AEA.dm.numeric918 unique values
0 missing
SM10_AEA.ri.numeric1234 unique values
0 missing
P_VSA_MR_1numeric133 unique values
0 missing
CIDnumeric682 unique values
0 missing
Eig11_EA.ed.numeric1164 unique values
0 missing
Eig11_AEA.bo.numeric923 unique values
0 missing
SM06_AEA.ri.numeric1164 unique values
0 missing
Eig15_EA.bo.numeric1153 unique values
0 missing
X1Kupnumeric1842 unique values
0 missing
X1numeric1191 unique values
0 missing
Eig14_EA.ri.numeric1230 unique values
0 missing
CATS2D_02_AAnumeric8 unique values
0 missing
MATS1inumeric491 unique values
0 missing
Eig15_AEA.ed.numeric963 unique values
0 missing
ATSC6vnumeric2026 unique values
0 missing
S2Knumeric1596 unique values
0 missing
Cl.089numeric6 unique values
0 missing
BIDnumeric179 unique values
0 missing
Eig13_EA.ed.numeric1160 unique values
0 missing
IDMnumeric1191 unique values
0 missing
SM08_AEA.ri.numeric1160 unique values
0 missing
MPC01numeric57 unique values
0 missing
Eig09_EAnumeric879 unique values
0 missing
MWC01numeric57 unique values
0 missing
SM03_AEA.dm.numeric879 unique values
0 missing
nBOnumeric57 unique values
0 missing
ATSC1inumeric812 unique values
0 missing
SRW02numeric57 unique values
0 missing
DLS_consnumeric60 unique values
0 missing
XMODnumeric1994 unique values
0 missing
X5numeric1542 unique values
0 missing
H.049numeric5 unique values
0 missing
Eig14_EA.ed.numeric1213 unique values
0 missing
Eig10_AEA.ri.numeric1040 unique values
0 missing
SM09_AEA.ri.numeric1213 unique values
0 missing
SpAD_AEA.dm.numeric2019 unique values
0 missing
Eig01_EA.dm.numeric152 unique values
0 missing
X3numeric1550 unique values
0 missing
SpMax_EA.dm.numeric152 unique values
0 missing
Eig12_EA.bo.numeric1092 unique values
0 missing
X0numeric642 unique values
0 missing
HDcpxnumeric315 unique values
0 missing
ATS1enumeric911 unique values
0 missing
SpAD_EAnumeric1684 unique values
0 missing
VvdwMGnumeric1632 unique values
0 missing
Eig12_EA.ed.numeric1206 unique values
0 missing
Vxnumeric1632 unique values
0 missing
SM07_AEA.ri.numeric1206 unique values
0 missing
SaaNnumeric1352 unique values
0 missing
Hypertens.80numeric2 unique values
0 missing
P_VSA_i_3numeric984 unique values
0 missing
MWC02numeric120 unique values
0 missing
Eig09_AEA.dm.numeric1050 unique values
0 missing
ZM1numeric120 unique values
0 missing
P_VSA_MR_7numeric251 unique values
0 missing
MWC03numeric240 unique values
0 missing
Eig10_AEA.bo.numeric886 unique values
0 missing
ZM2numeric240 unique values
0 missing
SpMax7_Bh.m.numeric799 unique values
0 missing
Eig08_EA.bo.numeric923 unique values
0 missing
Senumeric1727 unique values
0 missing
SpAD_EA.bo.numeric1739 unique values
0 missing
Spnumeric1603 unique values
0 missing
RDSQnumeric1709 unique values
0 missing
X0vnumeric1805 unique values
0 missing
SpAD_AEA.ri.numeric2078 unique values
0 missing
Eig14_AEA.ed.numeric991 unique values
0 missing
SRW04numeric174 unique values
0 missing
SpAD_AEA.ed.numeric1679 unique values
0 missing
IDDMnumeric467 unique values
0 missing
nSKnumeric53 unique values
0 missing
piPC01numeric123 unique values
0 missing
SCBOnumeric123 unique values
0 missing
DLS_03numeric6 unique values
0 missing
CATS2D_09_DLnumeric18 unique values
0 missing
AMRnumeric1996 unique values
0 missing
Psi_e_1numeric1691 unique values
0 missing
Chi1_EA.dm.numeric1791 unique values
0 missing
Eig14_AEA.bo.numeric1052 unique values
0 missing
Eig07_AEA.bo.numeric835 unique values
0 missing
JGI5numeric40 unique values
0 missing
nCsp3numeric28 unique values
0 missing
ZM2Kupnumeric2046 unique values
0 missing
X0solnumeric993 unique values
0 missing
SpAD_EA.ri.numeric2088 unique values
0 missing
SpMax6_Bh.p.numeric757 unique values
0 missing
Eig08_AEA.bo.numeric852 unique values
0 missing
Eta_betanumeric214 unique values
0 missing
SpMax8_Bh.i.numeric751 unique values
0 missing
Eig13_AEA.ed.numeric921 unique values
0 missing
X4numeric1553 unique values
0 missing
SpAD_EA.ed.numeric1705 unique values
0 missing
SpMax4_Bh.i.numeric689 unique values
0 missing
MWC04numeric497 unique values
0 missing
Eig14_EA.bo.numeric1155 unique values
0 missing
SpMin5_Bh.p.numeric694 unique values
0 missing
ATS8mnumeric1255 unique values
0 missing
ATS7mnumeric1205 unique values
0 missing
SpMax7_Bh.p.numeric704 unique values
0 missing
piPC02numeric368 unique values
0 missing
SM02_EA.bo.numeric368 unique values
0 missing
SpMax6_Bh.v.numeric760 unique values
0 missing
MPC03numeric105 unique values
0 missing
Eta_FLnumeric1773 unique values
0 missing
VvdwZAZnumeric1801 unique values
0 missing
ATS1vnumeric859 unique values
0 missing
X1vnumeric1848 unique values
0 missing
SAtotnumeric1950 unique values
0 missing
SpMin5_Bh.v.numeric681 unique values
0 missing
ON0numeric207 unique values
0 missing
X3solnumeric1648 unique values
0 missing
SpMin5_Bh.m.numeric684 unique values
0 missing
Eig07_EA.ri.numeric949 unique values
0 missing
ATS3inumeric1053 unique values
0 missing
Eig10_AEA.ed.numeric971 unique values
0 missing
nHAccnumeric27 unique values
0 missing
SpMax4_Bh.e.numeric719 unique values
0 missing
Eig06_AEA.ed.numeric962 unique values
0 missing
Psi_i_snumeric1022 unique values
0 missing
Chi0_EA.dm.numeric1736 unique values
0 missing
Eig08_AEA.dm.numeric1033 unique values
0 missing
Eig04_EAnumeric773 unique values
0 missing
SM12_AEA.bo.numeric773 unique values
0 missing
P_VSA_i_2numeric1904 unique values
0 missing
ZM1Kupnumeric1926 unique values
0 missing
ON1Vnumeric1442 unique values
0 missing
Eig12_AEA.ed.numeric942 unique values
0 missing
N.numeric153 unique values
0 missing
ATSC3inumeric1205 unique values
0 missing
Eig07_AEA.ri.numeric972 unique values
0 missing
SpMax8_Bh.s.numeric954 unique values
0 missing
P_VSA_MR_5numeric1413 unique values
0 missing
GGI7numeric682 unique values
0 missing
S3Knumeric1651 unique values
0 missing
SpMin7_Bh.i.numeric710 unique values
0 missing
Eig01_EA.ed.numeric826 unique values
0 missing
SM10_AEA.dm.numeric826 unique values
0 missing
SpMax_EA.ed.numeric826 unique values
0 missing
X5solnumeric1598 unique values
0 missing
P_VSA_m_2numeric1934 unique values
0 missing
ATS8snumeric1233 unique values
0 missing
ATSC2enumeric686 unique values
0 missing
CATS2D_09_AAnumeric7 unique values
0 missing
DELSnumeric2106 unique values
0 missing
nCnumeric46 unique values
0 missing
ATS2pnumeric912 unique values
0 missing
NssOnumeric6 unique values
0 missing
Eig06_AEA.ri.numeric976 unique values
0 missing
Uindexnumeric1648 unique values
0 missing
ATSC1pnumeric1601 unique values
0 missing
SpDiam_EA.bo.numeric569 unique values
0 missing
SpMin8_Bh.s.numeric591 unique values
0 missing
CATS2D_08_DLnumeric18 unique values
0 missing
SpMax4_Bh.v.numeric795 unique values
0 missing
ATSC3mnumeric2020 unique values
0 missing
ATS2snumeric984 unique values
0 missing
Hypnotic.80numeric2 unique values
0 missing
nCsp2numeric35 unique values
0 missing
SM03_AEA.ed.numeric747 unique values
0 missing
ATS8vnumeric1234 unique values
0 missing
MWC06numeric876 unique values
0 missing
SpMaxA_AEA.ri.numeric192 unique values
0 missing
SpMin7_Bh.e.numeric713 unique values
0 missing
P_VSA_p_1numeric154 unique values
0 missing
SpMaxA_AEA.ed.numeric273 unique values
0 missing
Eig06_AEA.dm.numeric1033 unique values
0 missing
NaaaCnumeric8 unique values
0 missing
NaaNnumeric6 unique values
0 missing
N.075numeric6 unique values
0 missing
SM04_AEA.bo.numeric801 unique values
0 missing
SM04_EAnumeric300 unique values
0 missing
SpMin6_Bh.m.numeric731 unique values
0 missing
SpMaxA_EA.ri.numeric155 unique values
0 missing
Eta_betaSnumeric116 unique values
0 missing
ATSC6inumeric1319 unique values
0 missing
TIC2numeric1804 unique values
0 missing
SpMaxA_EAnumeric151 unique values
0 missing
AECCnumeric1213 unique values
0 missing
Qindexnumeric47 unique values
0 missing
C.006numeric12 unique values
0 missing
X2vnumeric1847 unique values
0 missing
SpMaxA_EA.ed.numeric392 unique values
0 missing
P_VSA_i_4numeric598 unique values
0 missing
ATS7snumeric1197 unique values
0 missing
VARnumeric312 unique values
0 missing
IDEnumeric1013 unique values
0 missing
TIC4numeric1302 unique values
0 missing
Eig01_AEA.ed.numeric582 unique values
0 missing
SpMax_AEA.ed.numeric582 unique values
0 missing
DLS_06numeric6 unique values
0 missing
S0Knumeric375 unique values
0 missing
SRW10numeric872 unique values
0 missing
nHnumeric53 unique values
0 missing
TIC3numeric1447 unique values
0 missing
IC2numeric1066 unique values
0 missing
Chi1_EA.ri.numeric1945 unique values
0 missing
TIC5numeric1285 unique values
0 missing
ATS6enumeric1181 unique values
0 missing
SpMax5_Bh.m.numeric794 unique values
0 missing
ATS5vnumeric1103 unique values
0 missing
Chi0_EA.bo.numeric1578 unique values
0 missing
MSDnumeric1512 unique values
0 missing
ATSC5inumeric1276 unique values
0 missing
SM02_EA.ed.numeric482 unique values
0 missing
ATS5enumeric1123 unique values
0 missing
X1Madnumeric1910 unique values
0 missing
SMTIVnumeric1979 unique values
0 missing
ATS5pnumeric1095 unique values
0 missing
MWC07numeric880 unique values
0 missing
UNIPnumeric297 unique values
0 missing
Wapnumeric1596 unique values
0 missing
SMTInumeric1666 unique values
0 missing
ATS4inumeric1097 unique values
0 missing
IDETnumeric1708 unique values
0 missing
IVDMnumeric489 unique values
0 missing
Eig08_EA.ed.numeric1243 unique values
0 missing
SM03_AEA.ri.numeric1243 unique values
0 missing
Eig04_AEA.ri.numeric850 unique values
0 missing
Dznumeric453 unique values
0 missing
Eig05_AEA.ri.numeric948 unique values
0 missing
P_VSA_s_2numeric106 unique values
0 missing
TPCnumeric1189 unique values
0 missing
DLS_02numeric6 unique values
0 missing
IDDEnumeric537 unique values
0 missing

62 properties

2230
Number of instances (rows) of the dataset.
354
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.
353
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.
0.16
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
2.3
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.
0.83
Mean skewness among attributes of the numeric type.
4.1
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
881.35
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.
0.41
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-2
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.84
Second quartile (Median) of standard deviation of attributes of the numeric type.
160.73
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.
59187.63
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.
11.99
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.
17.47
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-2.52
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.
11.61
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.
1.91
Third quartile of skewness among attributes of the numeric type.
91761.36
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
0.9
First quartile of kurtosis among attributes of the numeric type.
5.32
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.
1.45
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
9.78
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.
615.64
Mean of means among attributes of the numeric type.
-0.57
First quartile of skewness among attributes of the numeric type.
0.22
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
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