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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)	numeric	301 unique values 0 missing
molecule_id (row identifier)	nominal	483 unique values 0 missing
Eig05_AEA.ri.	numeric	326 unique values 0 missing
ATSC2i	numeric	334 unique values 0 missing
PW4	numeric	81 unique values 0 missing
SpMax6_Bh.i.	numeric	250 unique values 0 missing
Eig02_EA	numeric	240 unique values 0 missing
ATSC1i	numeric	274 unique values 0 missing
SM10_AEA.bo.	numeric	240 unique values 0 missing
MAXDP	numeric	405 unique values 0 missing
SpMin7_Bh.m.	numeric	235 unique values 0 missing
H.049	numeric	5 unique values 0 missing
Eig11_AEA.dm.	numeric	278 unique values 0 missing
Infective.80	numeric	2 unique values 0 missing
GGI2	numeric	32 unique values 0 missing
CATS2D_01_AN	numeric	4 unique values 0 missing
JGI10	numeric	16 unique values 0 missing
CATS2D_01_DN	numeric	4 unique values 0 missing
P_VSA_LogP_5	numeric	244 unique values 0 missing
ATSC3i	numeric	361 unique values 0 missing
ATS5e	numeric	350 unique values 0 missing
SpMax6_Bh.e.	numeric	253 unique values 0 missing
SpMin6_Bh.v.	numeric	206 unique values 0 missing
SaaN	numeric	317 unique values 0 missing
Eig03_EA	numeric	239 unique values 0 missing
O.057	numeric	4 unique values 0 missing
SM11_AEA.bo.	numeric	239 unique values 0 missing
N.075	numeric	5 unique values 0 missing
X1	numeric	265 unique values 0 missing
NaaN	numeric	5 unique values 0 missing
Eig10_EA.ed.	numeric	224 unique values 0 missing
CMC.80	numeric	2 unique values 0 missing
SM05_AEA.ri.	numeric	224 unique values 0 missing
Inflammat.80	numeric	2 unique values 0 missing
TIC3	numeric	344 unique values 0 missing
SpMax6_Bh.m.	numeric	280 unique values 0 missing
Eig10_AEA.dm.	numeric	262 unique values 0 missing
NaaaC	numeric	5 unique values 0 missing
Hypertens.80	numeric	2 unique values 0 missing
CATS2D_02_DN	numeric	3 unique values 0 missing
nRCOOH	numeric	4 unique values 0 missing
SAdon	numeric	29 unique values 0 missing
Eig15_AEA.ri.	numeric	298 unique values 0 missing
CATS2D_02_NL	numeric	6 unique values 0 missing
Eig13_AEA.bo.	numeric	268 unique values 0 missing
ATSC4i	numeric	376 unique values 0 missing
Eig14_AEA.ri.	numeric	308 unique values 0 missing
SpMax6_Bh.v.	numeric	261 unique values 0 missing
SpMax7_Bh.i.	numeric	228 unique values 0 missing
SsssN	numeric	208 unique values 0 missing
IAC	numeric	338 unique values 0 missing
TIC0	numeric	338 unique values 0 missing
P_VSA_e_5	numeric	42 unique values 0 missing
SpMin8_Bh.i.	numeric	205 unique values 0 missing
CATS2D_02_PN	numeric	2 unique values 0 missing
CATS2D_03_AP	numeric	3 unique values 0 missing
CATS2D_05_AA	numeric	6 unique values 0 missing
NsssN	numeric	5 unique values 0 missing
Rbrid	numeric	8 unique values 0 missing
SpMin6_Bh.e.	numeric	224 unique values 0 missing
NaaS	numeric	3 unique values 0 missing
SaaS	numeric	132 unique values 0 missing
MATS1m	numeric	129 unique values 0 missing
SpMin6_Bh.i.	numeric	234 unique values 0 missing
nThiophenes	numeric	3 unique values 0 missing
SpMax8_Bh.v.	numeric	230 unique values 0 missing
CATS2D_03_DP	numeric	3 unique values 0 missing
Eig13_AEA.ri.	numeric	337 unique values 0 missing
ATS1i	numeric	285 unique values 0 missing
MATS1p	numeric	187 unique values 0 missing
X0	numeric	195 unique values 0 missing
SpMin8_Bh.e.	numeric	207 unique values 0 missing
nCIR	numeric	13 unique values 0 missing
ATS1e	numeric	286 unique values 0 missing
nArCONR2	numeric	2 unique values 0 missing
TIC1	numeric	393 unique values 0 missing
SpMax5_Bh.m.	numeric	312 unique values 0 missing
SpMin4_Bh.m.	numeric	267 unique values 0 missing
SpMax8_Bh.p.	numeric	236 unique values 0 missing
Eta_betaS	numeric	58 unique values 0 missing
TIC2	numeric	387 unique values 0 missing
N.066	numeric	2 unique values 0 missing
nRNH2	numeric	2 unique values 0 missing
ATSC7i	numeric	362 unique values 0 missing
NsOH	numeric	4 unique values 0 missing
SsOH	numeric	58 unique values 0 missing
ATS2e	numeric	316 unique values 0 missing
MATS1s	numeric	196 unique values 0 missing
SpMax5_Bh.p.	numeric	275 unique values 0 missing
SpMax5_Bh.i.	numeric	274 unique values 0 missing
Dz	numeric	115 unique values 0 missing
X0sol	numeric	227 unique values 0 missing
C.043	numeric	3 unique values 0 missing
MATS1e	numeric	170 unique values 0 missing
P_VSA_i_1	numeric	11 unique values 0 missing
nBT	numeric	46 unique values 0 missing
SpMax1_Bh.v.	numeric	191 unique values 0 missing
P_VSA_s_6	numeric	139 unique values 0 missing
SpMin8_Bh.p.	numeric	231 unique values 0 missing
ATS8v	numeric	354 unique values 0 missing
H.050	numeric	7 unique values 0 missing
nHDon	numeric	7 unique values 0 missing
Eta_L	numeric	425 unique values 0 missing
nS	numeric	4 unique values 0 missing
S.107	numeric	4 unique values 0 missing
SpMax5_Bh.e.	numeric	272 unique values 0 missing
ATS7v	numeric	355 unique values 0 missing
MATS2i	numeric	295 unique values 0 missing
SdssC	numeric	334 unique values 0 missing
Eig02_AEA.bo.	numeric	238 unique values 0 missing
SpMin7_Bh.e.	numeric	200 unique values 0 missing
Eig14_AEA.bo.	numeric	247 unique values 0 missing
Eta_betaS_A	numeric	95 unique values 0 missing
MATS4s	numeric	269 unique values 0 missing
SpMax7_Bh.e.	numeric	223 unique values 0 missing
CATS2D_00_DD	numeric	3 unique values 0 missing
CATS2D_00_DP	numeric	3 unique values 0 missing
CATS2D_00_PP	numeric	3 unique values 0 missing
NsNH2	numeric	3 unique values 0 missing
SsNH2	numeric	35 unique values 0 missing
Eig15_AEA.ed.	numeric	222 unique values 0 missing
ATSC6p	numeric	456 unique values 0 missing
SpMin2_Bh.v.	numeric	187 unique values 0 missing
SpMin7_Bh.s.	numeric	205 unique values 0 missing
CATS2D_05_DN	numeric	6 unique values 0 missing
SM02_EA.ed.	numeric	190 unique values 0 missing
P_VSA_MR_7	numeric	53 unique values 0 missing
CATS2D_03_NL	numeric	7 unique values 0 missing
SpMin4_Bh.e.	numeric	280 unique values 0 missing
SpMax1_Bh.e.	numeric	175 unique values 0 missing
SpMin7_Bh.i.	numeric	197 unique values 0 missing
Psi_e_1	numeric	412 unique values 0 missing
IC1	numeric	353 unique values 0 missing
N.072	numeric	4 unique values 0 missing
P_VSA_m_2	numeric	418 unique values 0 missing
ATS2i	numeric	325 unique values 0 missing
ATSC8i	numeric	351 unique values 0 missing
Eig07_AEA.ri.	numeric	326 unique values 0 missing
Eig07_EA.ri.	numeric	317 unique values 0 missing
SM03_AEA.ed.	numeric	246 unique values 0 missing
SpMax6_Bh.p.	numeric	255 unique values 0 missing
ATS1v	numeric	253 unique values 0 missing
X2	numeric	299 unique values 0 missing
X2A	numeric	71 unique values 0 missing
SpMin4_Bh.s.	numeric	245 unique values 0 missing
P_VSA_m_3	numeric	54 unique values 0 missing
D.Dtr09	numeric	128 unique values 0 missing
SM15_EA.bo.	numeric	282 unique values 0 missing
SpDiam_EA.bo.	numeric	168 unique values 0 missing
RCI	numeric	38 unique values 0 missing
RFD	numeric	36 unique values 0 missing
SpMin6_Bh.s.	numeric	213 unique values 0 missing
SpMin8_Bh.m.	numeric	275 unique values 0 missing
DLS_02	numeric	3 unique values 0 missing
piPC06	numeric	301 unique values 0 missing
X2sol	numeric	319 unique values 0 missing
piPC05	numeric	284 unique values 0 missing
SM10_EA.bo.	numeric	290 unique values 0 missing
SM12_EA.bo.	numeric	295 unique values 0 missing
SM13_EA.bo.	numeric	282 unique values 0 missing
SM14_EA.bo.	numeric	279 unique values 0 missing
ATSC4p	numeric	454 unique values 0 missing
ON1V	numeric	359 unique values 0 missing
Eig15_AEA.bo.	numeric	230 unique values 0 missing
Rperim	numeric	25 unique values 0 missing
SpMaxA_EA.ri.	numeric	95 unique values 0 missing
SpMin6_Bh.m.	numeric	202 unique values 0 missing
SM11_EA.bo.	numeric	294 unique values 0 missing
Eig01_EA.bo.	numeric	165 unique values 0 missing
SM11_AEA.ri.	numeric	165 unique values 0 missing
SpMax_EA.bo.	numeric	165 unique values 0 missing
SM06_EA.bo.	numeric	284 unique values 0 missing
nCIC	numeric	7 unique values 0 missing
ICR	numeric	175 unique values 0 missing
SM09_EA.bo.	numeric	292 unique values 0 missing
SM08_EA.bo.	numeric	298 unique values 0 missing
ATS5m	numeric	358 unique values 0 missing
SpMin5_Bh.e.	numeric	255 unique values 0 missing
SpMin7_Bh.p.	numeric	211 unique values 0 missing
piPC09	numeric	305 unique values 0 missing
piPC10	numeric	306 unique values 0 missing
piPC07	numeric	305 unique values 0 missing
piPC08	numeric	311 unique values 0 missing
C.027	numeric	4 unique values 0 missing
MDDD	numeric	315 unique values 0 missing
piPC04	numeric	278 unique values 0 missing
IC2	numeric	340 unique values 0 missing
ATSC3s	numeric	466 unique values 0 missing
CATS2D_05_AN	numeric	5 unique values 0 missing
Neoplastic.80	numeric	2 unique values 0 missing
Se	numeric	364 unique values 0 missing
ATS3e	numeric	327 unique values 0 missing
ATSC5p	numeric	455 unique values 0 missing
SpAD_AEA.dm.	numeric	421 unique values 0 missing
MATS5e	numeric	291 unique values 0 missing
MWC04	numeric	204 unique values 0 missing
nR09	numeric	4 unique values 0 missing
MATS1i	numeric	267 unique values 0 missing
SpMin5_Bh.s.	numeric	225 unique values 0 missing
Eig03_AEA.ed.	numeric	260 unique values 0 missing
X5A	numeric	36 unique values 0 missing
SpDiam_EA.dm.	numeric	57 unique values 0 missing
SpMax3_Bh.i.	numeric	249 unique values 0 missing
SpMin6_Bh.p.	numeric	225 unique values 0 missing
SM05_EA.bo.	numeric	257 unique values 0 missing
ATS1s	numeric	297 unique values 0 missing
X4A	numeric	43 unique values 0 missing
SpMax3_Bh.v.	numeric	260 unique values 0 missing
GATS8i	numeric	292 unique values 0 missing
JGI8	numeric	17 unique values 0 missing
SsssCH	numeric	205 unique values 0 missing
CATS2D_05_AP	numeric	3 unique values 0 missing
GATS8p	numeric	335 unique values 0 missing
nROH	numeric	4 unique values 0 missing
Eig05_EA.ri.	numeric	322 unique values 0 missing
MATS4e	numeric	294 unique values 0 missing
SM07_EA.bo.	numeric	286 unique values 0 missing
Eig04_EA.bo.	numeric	271 unique values 0 missing
SM14_AEA.ri.	numeric	271 unique values 0 missing
SM04_EA.bo.	numeric	279 unique values 0 missing
ATS6i	numeric	364 unique values 0 missing
Eig05_EA	numeric	247 unique values 0 missing
SM13_AEA.bo.	numeric	247 unique values 0 missing
CATS2D_02_AA	numeric	6 unique values 0 missing
GGI6	numeric	226 unique values 0 missing
SpMin2_Bh.m.	numeric	207 unique values 0 missing
MPC09	numeric	177 unique values 0 missing
Eig01_AEA.bo.	numeric	172 unique values 0 missing
SpMax_AEA.bo.	numeric	172 unique values 0 missing
MPC10	numeric	183 unique values 0 missing
ATS5i	numeric	367 unique values 0 missing
SM06_AEA.bo.	numeric	282 unique values 0 missing
Eig09_EA.ed.	numeric	214 unique values 0 missing
SM04_AEA.ri.	numeric	214 unique values 0 missing
ATS8m	numeric	369 unique values 0 missing
HNar	numeric	140 unique values 0 missing
ISIZ	numeric	44 unique values 0 missing
nAT	numeric	44 unique values 0 missing
SpMax3_Bh.e.	numeric	244 unique values 0 missing
JGI9	numeric	17 unique values 0 missing
NdO	numeric	4 unique values 0 missing
SpMin7_Bh.v.	numeric	196 unique values 0 missing
ATSC8m	numeric	457 unique values 0 missing
CATS2D_06_DD	numeric	4 unique values 0 missing
Si	numeric	368 unique values 0 missing
Chi0_AEA.bo.	numeric	262 unique values 0 missing
Chi0_AEA.dm.	numeric	262 unique values 0 missing
Chi0_AEA.ed.	numeric	262 unique values 0 missing
Chi0_AEA.ri.	numeric	262 unique values 0 missing
Chi0_EA	numeric	262 unique values 0 missing
MCD	numeric	110 unique values 0 missing
piPC03	numeric	241 unique values 0 missing
SpMax3_Bh.m.	numeric	265 unique values 0 missing
ATSC3p	numeric	436 unique values 0 missing
CATS2D_04_NL	numeric	6 unique values 0 missing
GNar	numeric	162 unique values 0 missing
CATS2D_03_PL	numeric	4 unique values 0 missing
SpMin3_Bh.s.	numeric	273 unique values 0 missing
SpMin5_Bh.v.	numeric	242 unique values 0 missing
NaasC	numeric	10 unique values 0 missing
Chi0_EA.ed.	numeric	305 unique values 0 missing
Eig07_AEA.dm.	numeric	322 unique values 0 missing
SM05_AEA.bo.	numeric	261 unique values 0 missing
P_VSA_p_2	numeric	148 unique values 0 missing
X0A	numeric	94 unique values 0 missing
Eig11_EA.bo.	numeric	263 unique values 0 missing
Hy	numeric	165 unique values 0 missing
CATS2D_08_AL	numeric	16 unique values 0 missing
GGI10	numeric	98 unique values 0 missing
Eig02_AEA.ri.	numeric	277 unique values 0 missing
O.058	numeric	4 unique values 0 missing
Chi0_EA.dm.	numeric	350 unique values 0 missing
piID	numeric	311 unique values 0 missing
Eig12_AEA.bo.	numeric	271 unique values 0 missing
MPC08	numeric	164 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

483

Number of instances (rows) of the dataset.

NumberOfFeatures

275

Number of attributes (columns) of the dataset.

NumberOfClasses

Number of distinct values of the target attribute (if it is nominal).

NumberOfMissingValues

Number of missing values in the dataset.

NumberOfInstancesWithMissingValues

Number of instances with at least one value missing.

NumberOfNumericFeatures

274

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MeanStdDevOfNumericAtts

3.01

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation

Second quartile (Median) of mutual information between the nominal attributes and the target attribute.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

-1.04

Second quartile (Median) of skewness among attributes of the numeric type.

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-1.79

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.45

Second quartile (Median) of standard deviation of attributes of the numeric type.

MaxAttributeEntropy

Maximum entropy among attributes.

MinMeansOfNumericAtts

-0.22

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

65.99

Maximum kurtosis among attributes of the numeric type.

MinMutualInformation

Minimal mutual information between the nominal attributes and the target attribute.

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

7.03

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

225.72

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

The minimal number of distinct values among attributes of the nominal type.

PercentageOfNumericFeatures

99.64

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

5.87

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

Maximum mutual information between the nominal attributes and the target attribute.

MinSkewnessOfNumericAtts

-3.65

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.36

Percentage of nominal attributes.

Quartile3MutualInformation

Third quartile of mutual information between the nominal attributes and the target attribute.

MaxNominalAttDistinctValues

The maximum number of distinct values among attributes of the nominal type.

MinStdDevOfNumericAtts

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.45

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

7.42

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

1.27

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.2

Third quartile of standard deviation of attributes of the numeric type.

MaxStdDevOfNumericAtts

78.31

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.69

First quartile of means among attributes of the numeric type.

StdvNominalAttDistinctValues

Standard deviation of the number of distinct values among attributes of the nominal type.

MeanKurtosisOfNumericAtts

4.73

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

First quartile of mutual information between the nominal attributes and the target attribute.

MeanMeansOfNumericAtts

9.74

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-1.98

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

Average mutual information between the nominal attributes and the target attribute.

Quartile1StdDevOfNumericAtts

0.24

First quartile of standard deviation of attributes of the numeric type.

AutoCorrelation

-0.02

Average class difference between consecutive instances.

MeanNoiseToSignalRatio

An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

ClassEntropy

Entropy of the target attribute values.

MeanNominalAttDistinctValues

Average number of distinct values among the attributes of the nominal type.

Quartile2KurtosisOfNumericAtts

3.58

Second quartile (Median) of kurtosis among attributes of the numeric type.

Dimensionality

0.57

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

-0.57

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

2.2

Second quartile (Median) of means among attributes of the numeric type.

EquivalentNumberOfAtts

Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.

Show all 62 properties