Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4477

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4477

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: CHEMBL4477 (TID: 12894), and it has 483 rows and 273 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.

275 features

pXC50 (target)numeric301 unique values
0 missing
molecule_id (row identifier)nominal483 unique values
0 missing
Eig05_AEA.ri.numeric326 unique values
0 missing
ATSC2inumeric334 unique values
0 missing
PW4numeric81 unique values
0 missing
SpMax6_Bh.i.numeric250 unique values
0 missing
Eig02_EAnumeric240 unique values
0 missing
ATSC1inumeric274 unique values
0 missing
SM10_AEA.bo.numeric240 unique values
0 missing
MAXDPnumeric405 unique values
0 missing
SpMin7_Bh.m.numeric235 unique values
0 missing
H.049numeric5 unique values
0 missing
Eig11_AEA.dm.numeric278 unique values
0 missing
Infective.80numeric2 unique values
0 missing
GGI2numeric32 unique values
0 missing
CATS2D_01_ANnumeric4 unique values
0 missing
JGI10numeric16 unique values
0 missing
CATS2D_01_DNnumeric4 unique values
0 missing
P_VSA_LogP_5numeric244 unique values
0 missing
ATSC3inumeric361 unique values
0 missing
ATS5enumeric350 unique values
0 missing
SpMax6_Bh.e.numeric253 unique values
0 missing
SpMin6_Bh.v.numeric206 unique values
0 missing
SaaNnumeric317 unique values
0 missing
Eig03_EAnumeric239 unique values
0 missing
O.057numeric4 unique values
0 missing
SM11_AEA.bo.numeric239 unique values
0 missing
N.075numeric5 unique values
0 missing
X1numeric265 unique values
0 missing
NaaNnumeric5 unique values
0 missing
Eig10_EA.ed.numeric224 unique values
0 missing
CMC.80numeric2 unique values
0 missing
SM05_AEA.ri.numeric224 unique values
0 missing
Inflammat.80numeric2 unique values
0 missing
TIC3numeric344 unique values
0 missing
SpMax6_Bh.m.numeric280 unique values
0 missing
Eig10_AEA.dm.numeric262 unique values
0 missing
NaaaCnumeric5 unique values
0 missing
Hypertens.80numeric2 unique values
0 missing
CATS2D_02_DNnumeric3 unique values
0 missing
nRCOOHnumeric4 unique values
0 missing
SAdonnumeric29 unique values
0 missing
Eig15_AEA.ri.numeric298 unique values
0 missing
CATS2D_02_NLnumeric6 unique values
0 missing
Eig13_AEA.bo.numeric268 unique values
0 missing
ATSC4inumeric376 unique values
0 missing
Eig14_AEA.ri.numeric308 unique values
0 missing
SpMax6_Bh.v.numeric261 unique values
0 missing
SpMax7_Bh.i.numeric228 unique values
0 missing
SsssNnumeric208 unique values
0 missing
IACnumeric338 unique values
0 missing
TIC0numeric338 unique values
0 missing
P_VSA_e_5numeric42 unique values
0 missing
SpMin8_Bh.i.numeric205 unique values
0 missing
CATS2D_02_PNnumeric2 unique values
0 missing
CATS2D_03_APnumeric3 unique values
0 missing
CATS2D_05_AAnumeric6 unique values
0 missing
NsssNnumeric5 unique values
0 missing
Rbridnumeric8 unique values
0 missing
SpMin6_Bh.e.numeric224 unique values
0 missing
NaaSnumeric3 unique values
0 missing
SaaSnumeric132 unique values
0 missing
MATS1mnumeric129 unique values
0 missing
SpMin6_Bh.i.numeric234 unique values
0 missing
nThiophenesnumeric3 unique values
0 missing
SpMax8_Bh.v.numeric230 unique values
0 missing
CATS2D_03_DPnumeric3 unique values
0 missing
Eig13_AEA.ri.numeric337 unique values
0 missing
ATS1inumeric285 unique values
0 missing
MATS1pnumeric187 unique values
0 missing
X0numeric195 unique values
0 missing
SpMin8_Bh.e.numeric207 unique values
0 missing
nCIRnumeric13 unique values
0 missing
ATS1enumeric286 unique values
0 missing
nArCONR2numeric2 unique values
0 missing
TIC1numeric393 unique values
0 missing
SpMax5_Bh.m.numeric312 unique values
0 missing
SpMin4_Bh.m.numeric267 unique values
0 missing
SpMax8_Bh.p.numeric236 unique values
0 missing
Eta_betaSnumeric58 unique values
0 missing
TIC2numeric387 unique values
0 missing
N.066numeric2 unique values
0 missing
nRNH2numeric2 unique values
0 missing
ATSC7inumeric362 unique values
0 missing
NsOHnumeric4 unique values
0 missing
SsOHnumeric58 unique values
0 missing
ATS2enumeric316 unique values
0 missing
MATS1snumeric196 unique values
0 missing
SpMax5_Bh.p.numeric275 unique values
0 missing
SpMax5_Bh.i.numeric274 unique values
0 missing
Dznumeric115 unique values
0 missing
X0solnumeric227 unique values
0 missing
C.043numeric3 unique values
0 missing
MATS1enumeric170 unique values
0 missing
P_VSA_i_1numeric11 unique values
0 missing
nBTnumeric46 unique values
0 missing
SpMax1_Bh.v.numeric191 unique values
0 missing
P_VSA_s_6numeric139 unique values
0 missing
SpMin8_Bh.p.numeric231 unique values
0 missing
ATS8vnumeric354 unique values
0 missing
H.050numeric7 unique values
0 missing
nHDonnumeric7 unique values
0 missing
Eta_Lnumeric425 unique values
0 missing
nSnumeric4 unique values
0 missing
S.107numeric4 unique values
0 missing
SpMax5_Bh.e.numeric272 unique values
0 missing
ATS7vnumeric355 unique values
0 missing
MATS2inumeric295 unique values
0 missing
SdssCnumeric334 unique values
0 missing
Eig02_AEA.bo.numeric238 unique values
0 missing
SpMin7_Bh.e.numeric200 unique values
0 missing
Eig14_AEA.bo.numeric247 unique values
0 missing
Eta_betaS_Anumeric95 unique values
0 missing
MATS4snumeric269 unique values
0 missing
SpMax7_Bh.e.numeric223 unique values
0 missing
CATS2D_00_DDnumeric3 unique values
0 missing
CATS2D_00_DPnumeric3 unique values
0 missing
CATS2D_00_PPnumeric3 unique values
0 missing
NsNH2numeric3 unique values
0 missing
SsNH2numeric35 unique values
0 missing
Eig15_AEA.ed.numeric222 unique values
0 missing
ATSC6pnumeric456 unique values
0 missing
SpMin2_Bh.v.numeric187 unique values
0 missing
SpMin7_Bh.s.numeric205 unique values
0 missing
CATS2D_05_DNnumeric6 unique values
0 missing
SM02_EA.ed.numeric190 unique values
0 missing
P_VSA_MR_7numeric53 unique values
0 missing
CATS2D_03_NLnumeric7 unique values
0 missing
SpMin4_Bh.e.numeric280 unique values
0 missing
SpMax1_Bh.e.numeric175 unique values
0 missing
SpMin7_Bh.i.numeric197 unique values
0 missing
Psi_e_1numeric412 unique values
0 missing
IC1numeric353 unique values
0 missing
N.072numeric4 unique values
0 missing
P_VSA_m_2numeric418 unique values
0 missing
ATS2inumeric325 unique values
0 missing
ATSC8inumeric351 unique values
0 missing
Eig07_AEA.ri.numeric326 unique values
0 missing
Eig07_EA.ri.numeric317 unique values
0 missing
SM03_AEA.ed.numeric246 unique values
0 missing
SpMax6_Bh.p.numeric255 unique values
0 missing
ATS1vnumeric253 unique values
0 missing
X2numeric299 unique values
0 missing
X2Anumeric71 unique values
0 missing
SpMin4_Bh.s.numeric245 unique values
0 missing
P_VSA_m_3numeric54 unique values
0 missing
D.Dtr09numeric128 unique values
0 missing
SM15_EA.bo.numeric282 unique values
0 missing
SpDiam_EA.bo.numeric168 unique values
0 missing
RCInumeric38 unique values
0 missing
RFDnumeric36 unique values
0 missing
SpMin6_Bh.s.numeric213 unique values
0 missing
SpMin8_Bh.m.numeric275 unique values
0 missing
DLS_02numeric3 unique values
0 missing
piPC06numeric301 unique values
0 missing
X2solnumeric319 unique values
0 missing
piPC05numeric284 unique values
0 missing
SM10_EA.bo.numeric290 unique values
0 missing
SM12_EA.bo.numeric295 unique values
0 missing
SM13_EA.bo.numeric282 unique values
0 missing
SM14_EA.bo.numeric279 unique values
0 missing
ATSC4pnumeric454 unique values
0 missing
ON1Vnumeric359 unique values
0 missing
Eig15_AEA.bo.numeric230 unique values
0 missing
Rperimnumeric25 unique values
0 missing
SpMaxA_EA.ri.numeric95 unique values
0 missing
SpMin6_Bh.m.numeric202 unique values
0 missing
SM11_EA.bo.numeric294 unique values
0 missing
Eig01_EA.bo.numeric165 unique values
0 missing
SM11_AEA.ri.numeric165 unique values
0 missing
SpMax_EA.bo.numeric165 unique values
0 missing
SM06_EA.bo.numeric284 unique values
0 missing
nCICnumeric7 unique values
0 missing
ICRnumeric175 unique values
0 missing
SM09_EA.bo.numeric292 unique values
0 missing
SM08_EA.bo.numeric298 unique values
0 missing
ATS5mnumeric358 unique values
0 missing
SpMin5_Bh.e.numeric255 unique values
0 missing
SpMin7_Bh.p.numeric211 unique values
0 missing
piPC09numeric305 unique values
0 missing
piPC10numeric306 unique values
0 missing
piPC07numeric305 unique values
0 missing
piPC08numeric311 unique values
0 missing
C.027numeric4 unique values
0 missing
MDDDnumeric315 unique values
0 missing
piPC04numeric278 unique values
0 missing
IC2numeric340 unique values
0 missing
ATSC3snumeric466 unique values
0 missing
CATS2D_05_ANnumeric5 unique values
0 missing
Neoplastic.80numeric2 unique values
0 missing
Senumeric364 unique values
0 missing
ATS3enumeric327 unique values
0 missing
ATSC5pnumeric455 unique values
0 missing
SpAD_AEA.dm.numeric421 unique values
0 missing
MATS5enumeric291 unique values
0 missing
MWC04numeric204 unique values
0 missing
nR09numeric4 unique values
0 missing
MATS1inumeric267 unique values
0 missing
SpMin5_Bh.s.numeric225 unique values
0 missing
Eig03_AEA.ed.numeric260 unique values
0 missing
X5Anumeric36 unique values
0 missing
SpDiam_EA.dm.numeric57 unique values
0 missing
SpMax3_Bh.i.numeric249 unique values
0 missing
SpMin6_Bh.p.numeric225 unique values
0 missing
SM05_EA.bo.numeric257 unique values
0 missing
ATS1snumeric297 unique values
0 missing
X4Anumeric43 unique values
0 missing
SpMax3_Bh.v.numeric260 unique values
0 missing
GATS8inumeric292 unique values
0 missing
JGI8numeric17 unique values
0 missing
SsssCHnumeric205 unique values
0 missing
CATS2D_05_APnumeric3 unique values
0 missing
GATS8pnumeric335 unique values
0 missing
nROHnumeric4 unique values
0 missing
Eig05_EA.ri.numeric322 unique values
0 missing
MATS4enumeric294 unique values
0 missing
SM07_EA.bo.numeric286 unique values
0 missing
Eig04_EA.bo.numeric271 unique values
0 missing
SM14_AEA.ri.numeric271 unique values
0 missing
SM04_EA.bo.numeric279 unique values
0 missing
ATS6inumeric364 unique values
0 missing
Eig05_EAnumeric247 unique values
0 missing
SM13_AEA.bo.numeric247 unique values
0 missing
CATS2D_02_AAnumeric6 unique values
0 missing
GGI6numeric226 unique values
0 missing
SpMin2_Bh.m.numeric207 unique values
0 missing
MPC09numeric177 unique values
0 missing
Eig01_AEA.bo.numeric172 unique values
0 missing
SpMax_AEA.bo.numeric172 unique values
0 missing
MPC10numeric183 unique values
0 missing
ATS5inumeric367 unique values
0 missing
SM06_AEA.bo.numeric282 unique values
0 missing
Eig09_EA.ed.numeric214 unique values
0 missing
SM04_AEA.ri.numeric214 unique values
0 missing
ATS8mnumeric369 unique values
0 missing
HNarnumeric140 unique values
0 missing
ISIZnumeric44 unique values
0 missing
nATnumeric44 unique values
0 missing
SpMax3_Bh.e.numeric244 unique values
0 missing
JGI9numeric17 unique values
0 missing
NdOnumeric4 unique values
0 missing
SpMin7_Bh.v.numeric196 unique values
0 missing
ATSC8mnumeric457 unique values
0 missing
CATS2D_06_DDnumeric4 unique values
0 missing
Sinumeric368 unique values
0 missing
Chi0_AEA.bo.numeric262 unique values
0 missing
Chi0_AEA.dm.numeric262 unique values
0 missing
Chi0_AEA.ed.numeric262 unique values
0 missing
Chi0_AEA.ri.numeric262 unique values
0 missing
Chi0_EAnumeric262 unique values
0 missing
MCDnumeric110 unique values
0 missing
piPC03numeric241 unique values
0 missing
SpMax3_Bh.m.numeric265 unique values
0 missing
ATSC3pnumeric436 unique values
0 missing
CATS2D_04_NLnumeric6 unique values
0 missing
GNarnumeric162 unique values
0 missing
CATS2D_03_PLnumeric4 unique values
0 missing
SpMin3_Bh.s.numeric273 unique values
0 missing
SpMin5_Bh.v.numeric242 unique values
0 missing
NaasCnumeric10 unique values
0 missing
Chi0_EA.ed.numeric305 unique values
0 missing
Eig07_AEA.dm.numeric322 unique values
0 missing
SM05_AEA.bo.numeric261 unique values
0 missing
P_VSA_p_2numeric148 unique values
0 missing
X0Anumeric94 unique values
0 missing
Eig11_EA.bo.numeric263 unique values
0 missing
Hynumeric165 unique values
0 missing
CATS2D_08_ALnumeric16 unique values
0 missing
GGI10numeric98 unique values
0 missing
Eig02_AEA.ri.numeric277 unique values
0 missing
O.058numeric4 unique values
0 missing
Chi0_EA.dm.numeric350 unique values
0 missing
piIDnumeric311 unique values
0 missing
Eig12_AEA.bo.numeric271 unique values
0 missing
MPC08numeric164 unique values
0 missing

62 properties

483
Number of instances (rows) of the dataset.
275
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.
274
Number of numeric attributes.
1
Number of nominal attributes.
3.01
Mean standard deviation of attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Percentage of instances belonging to the most frequent class.
Minimal entropy among attributes.
-1.04
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-1.79
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.45
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-0.22
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
65.99
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
7.03
Third quartile of kurtosis among attributes of the numeric type.
225.72
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.64
Percentage of numeric attributes.
5.87
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-3.65
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.
The maximum number of distinct values among attributes of the nominal type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.45
Third quartile of skewness among attributes of the numeric type.
7.42
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
1.27
First quartile of kurtosis among attributes of the numeric type.
1.2
Third quartile of standard deviation of attributes of the numeric type.
78.31
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0.69
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
4.73
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.
9.74
Mean of means among attributes of the numeric type.
-1.98
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.24
First quartile of standard deviation of attributes of the numeric type.
-0.02
Average class difference between consecutive instances.
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.
Entropy of the target attribute values.
Average number of distinct values among the attributes of the nominal type.
3.58
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.57
Number of attributes divided by the number of instances.
-0.57
Mean skewness among attributes of the numeric type.
2.2
Second quartile (Median) of means 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.

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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