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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL280

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: CHEMBL280 (TID: 11024), and it has 2329 rows and 280 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.

282 features

pXC50 (target)	numeric	801 unique values 0 missing
molecule_id (row identifier)	nominal	2329 unique values 0 missing
SAdon	numeric	103 unique values 0 missing
SddssS	numeric	694 unique values 0 missing
SpMin2_Bh.p.	numeric	270 unique values 0 missing
SpDiam_EA.bo.	numeric	365 unique values 0 missing
SpMax1_Bh.e.	numeric	241 unique values 0 missing
ATSC2s	numeric	2182 unique values 0 missing
C.044	numeric	3 unique values 0 missing
SpMax3_Bh.s.	numeric	168 unique values 0 missing
X5Av	numeric	64 unique values 0 missing
SM15_EA.bo.	numeric	982 unique values 0 missing
Eta_alpha_A	numeric	83 unique values 0 missing
SM14_EA.bo.	numeric	1004 unique values 0 missing
ATS8s	numeric	1173 unique values 0 missing
CATS2D_03_AA	numeric	13 unique values 0 missing
SM12_EA.dm.	numeric	424 unique values 0 missing
Eig01_EA.ed.	numeric	530 unique values 0 missing
ATS6m	numeric	1050 unique values 0 missing
SM10_AEA.dm.	numeric	530 unique values 0 missing
ATSC4m	numeric	2183 unique values 0 missing
SpMax_EA.ed.	numeric	530 unique values 0 missing
piPC06	numeric	1046 unique values 0 missing
Eig01_EA.bo.	numeric	360 unique values 0 missing
Me	numeric	73 unique values 0 missing
SM11_AEA.ri.	numeric	360 unique values 0 missing
ATS3i	numeric	888 unique values 0 missing
SpMax_EA.bo.	numeric	360 unique values 0 missing
piID	numeric	1378 unique values 0 missing
Eig01_AEA.bo.	numeric	382 unique values 0 missing
SM08_EA.bo.	numeric	958 unique values 0 missing
SpMax_AEA.bo.	numeric	382 unique values 0 missing
MATS2i	numeric	458 unique values 0 missing
SdssC	numeric	1253 unique values 0 missing
X3Av	numeric	115 unique values 0 missing
Eig01_AEA.dm.	numeric	350 unique values 0 missing
Eig06_EA.bo.	numeric	878 unique values 0 missing
SpMax_AEA.dm.	numeric	350 unique values 0 missing
ATS4s	numeric	874 unique values 0 missing
SpDiam_AEA.bo.	numeric	511 unique values 0 missing
nHM	numeric	6 unique values 0 missing
SpDiam_AEA.dm.	numeric	358 unique values 0 missing
C.	numeric	186 unique values 0 missing
SM11_EA.bo.	numeric	1014 unique values 0 missing
JGT	numeric	320 unique values 0 missing
D.Dtr10	numeric	271 unique values 0 missing
ATSC3i	numeric	1116 unique values 0 missing
SaaaC	numeric	350 unique values 0 missing
SM14_EA.dm.	numeric	387 unique values 0 missing
nR10	numeric	4 unique values 0 missing
SpMin5_Bh.p.	numeric	532 unique values 0 missing
SpMin1_Bh.i.	numeric	222 unique values 0 missing
SM12_EA.bo.	numeric	1033 unique values 0 missing
CATS2D_05_DA	numeric	10 unique values 0 missing
Eig02_AEA.ed.	numeric	640 unique values 0 missing
SM13_EA.bo.	numeric	1021 unique values 0 missing
P_VSA_s_1	numeric	13 unique values 0 missing
SpMax1_Bh.p.	numeric	310 unique values 0 missing
Psi_e_A	numeric	712 unique values 0 missing
Psi_i_A	numeric	712 unique values 0 missing
SM06_EA.dm.	numeric	652 unique values 0 missing
CATS2D_06_DL	numeric	13 unique values 0 missing
H.053	numeric	5 unique values 0 missing
Eig01_EA.ri.	numeric	484 unique values 0 missing
SpMax_EA.ri.	numeric	484 unique values 0 missing
N.075	numeric	5 unique values 0 missing
NaaN	numeric	5 unique values 0 missing
SaaN	numeric	522 unique values 0 missing
H.051	numeric	10 unique values 0 missing
nHDon	numeric	10 unique values 0 missing
Eig01_AEA.ri.	numeric	471 unique values 0 missing
SpMax_AEA.ri.	numeric	471 unique values 0 missing
NddssS	numeric	3 unique values 0 missing
S.110	numeric	3 unique values 0 missing
CATS2D_01_DD	numeric	3 unique values 0 missing
SM09_EA.bo.	numeric	992 unique values 0 missing
C.028	numeric	4 unique values 0 missing
SM15_EA.dm.	numeric	262 unique values 0 missing
GATS1p	numeric	620 unique values 0 missing
CATS2D_09_AA	numeric	13 unique values 0 missing
SpMin1_Bh.e.	numeric	214 unique values 0 missing
Eig02_AEA.dm.	numeric	528 unique values 0 missing
P_VSA_p_2	numeric	703 unique values 0 missing
C.026	numeric	9 unique values 0 missing
NNRS	numeric	13 unique values 0 missing
SpMax1_Bh.m.	numeric	287 unique values 0 missing
GATS3p	numeric	597 unique values 0 missing
SM07_EA.dm.	numeric	296 unique values 0 missing
SM13_EA.ed.	numeric	942 unique values 0 missing
SM11_EA.ed.	numeric	1000 unique values 0 missing
StsC	numeric	284 unique values 0 missing
C.022	numeric	5 unique values 0 missing
nR.C.	numeric	6 unique values 0 missing
NtsC	numeric	6 unique values 0 missing
DBI	numeric	78 unique values 0 missing
SM15_EA.ed.	numeric	888 unique values 0 missing
BAC	numeric	138 unique values 0 missing
TIE	numeric	2223 unique values 0 missing
SM10_EA.dm.	numeric	477 unique values 0 missing
P_VSA_LogP_4	numeric	418 unique values 0 missing
SM10_EA.bo.	numeric	1017 unique values 0 missing
SpMin1_Bh.p.	numeric	172 unique values 0 missing
SpMin1_Bh.m.	numeric	190 unique values 0 missing
ATSC6e	numeric	1202 unique values 0 missing
Eig03_AEA.dm.	numeric	695 unique values 0 missing
O.058	numeric	9 unique values 0 missing
CATS2D_02_LL	numeric	35 unique values 0 missing
SpDiam_AEA.ri.	numeric	607 unique values 0 missing
SM12_EA.ed.	numeric	985 unique values 0 missing
SpDiam_EA.dm.	numeric	171 unique values 0 missing
Uindex	numeric	1680 unique values 0 missing
Eig01_AEA.ed.	numeric	368 unique values 0 missing
SpMax_AEA.ed.	numeric	368 unique values 0 missing
nO	numeric	16 unique values 0 missing
NssO	numeric	10 unique values 0 missing
SM03_EA.bo.	numeric	152 unique values 0 missing
NdO	numeric	9 unique values 0 missing
Eig04_AEA.dm.	numeric	681 unique values 0 missing
DELS	numeric	2190 unique values 0 missing
SpDiam_EA.ri.	numeric	488 unique values 0 missing
SpDiam_EA.ed.	numeric	670 unique values 0 missing
ATSC5s	numeric	2243 unique values 0 missing
MAXDN	numeric	1134 unique values 0 missing
SssNH	numeric	1252 unique values 0 missing
ATS2s	numeric	794 unique values 0 missing
SM04_EA.dm.	numeric	735 unique values 0 missing
C.025	numeric	8 unique values 0 missing
SM14_AEA.ed.	numeric	1091 unique values 0 missing
SssO	numeric	1206 unique values 0 missing
nCsp	numeric	6 unique values 0 missing
P_VSA_LogP_6	numeric	148 unique values 0 missing
Eig01_EA	numeric	410 unique values 0 missing
SM09_AEA.bo.	numeric	410 unique values 0 missing
SpDiam_EA	numeric	412 unique values 0 missing
SpMax_EA	numeric	410 unique values 0 missing
Eig02_EA.ed.	numeric	918 unique values 0 missing
SM11_AEA.dm.	numeric	918 unique values 0 missing
SM14_EA.ed.	numeric	916 unique values 0 missing
JGI2	numeric	91 unique values 0 missing
CATS2D_01_LL	numeric	29 unique values 0 missing
nPyridines	numeric	3 unique values 0 missing
Eig01_EA.dm.	numeric	129 unique values 0 missing
SpMax_EA.dm.	numeric	129 unique values 0 missing
PCD	numeric	1284 unique values 0 missing
ATSC4e	numeric	1101 unique values 0 missing
Eig05_EA.dm.	numeric	133 unique values 0 missing
SM10_AEA.ed.	numeric	1096 unique values 0 missing
GATS6e	numeric	913 unique values 0 missing
SpMax5_Bh.s.	numeric	490 unique values 0 missing
CATS2D_02_AA	numeric	9 unique values 0 missing
SM15_AEA.ed.	numeric	1077 unique values 0 missing
GATS4s	numeric	786 unique values 0 missing
SM07_EA.ed.	numeric	1132 unique values 0 missing
SM08_EA	numeric	1020 unique values 0 missing
NssNH	numeric	6 unique values 0 missing
ZM2Mad	numeric	2080 unique values 0 missing
MATS2p	numeric	425 unique values 0 missing
PCR	numeric	440 unique values 0 missing
SpMax1_Bh.s.	numeric	79 unique values 0 missing
CATS2D_01_DA	numeric	3 unique values 0 missing
SM10_EA.ed.	numeric	1038 unique values 0 missing
ATSC1e	numeric	359 unique values 0 missing
SM07_EA	numeric	829 unique values 0 missing
GGI4	numeric	794 unique values 0 missing
GATS4e	numeric	652 unique values 0 missing
PHI	numeric	1574 unique values 0 missing
CATS2D_03_DA	numeric	8 unique values 0 missing
SPI	numeric	1637 unique values 0 missing
NaaaC	numeric	4 unique values 0 missing
ATSC3e	numeric	922 unique values 0 missing
nCIR	numeric	12 unique values 0 missing
SM03_EA.ed.	numeric	600 unique values 0 missing
Rbrid	numeric	6 unique values 0 missing
IAC	numeric	1560 unique values 0 missing
TIC0	numeric	1560 unique values 0 missing
SM07_AEA.bo.	numeric	808 unique values 0 missing
RFD	numeric	39 unique values 0 missing
ATSC8e	numeric	1094 unique values 0 missing
SpMax4_Bh.s.	numeric	288 unique values 0 missing
SM11_EA	numeric	1120 unique values 0 missing
SaasC	numeric	1767 unique values 0 missing
O.	numeric	147 unique values 0 missing
SM11_EA.dm.	numeric	275 unique values 0 missing
SM06_AEA.ed.	numeric	926 unique values 0 missing
SM11_AEA.ed.	numeric	1083 unique values 0 missing
CATS2D_05_AA	numeric	12 unique values 0 missing
SM13_AEA.ed.	numeric	1105 unique values 0 missing
Eig02_EA.bo.	numeric	642 unique values 0 missing
SM12_AEA.ri.	numeric	642 unique values 0 missing
nDB	numeric	10 unique values 0 missing
nRNHO	numeric	3 unique values 0 missing
GATS3m	numeric	573 unique values 0 missing
SM10_EA	numeric	1065 unique values 0 missing
SpDiam_AEA.ed.	numeric	723 unique values 0 missing
BIC5	numeric	172 unique values 0 missing
Hy	numeric	514 unique values 0 missing
P_VSA_m_3	numeric	315 unique values 0 missing
SM12_AEA.ed.	numeric	1100 unique values 0 missing
nSO2N	numeric	3 unique values 0 missing
P_VSA_s_5	numeric	81 unique values 0 missing
SM09_EA.ed.	numeric	1077 unique values 0 missing
CATS2D_07_DL	numeric	16 unique values 0 missing
GGI5	numeric	579 unique values 0 missing
ATSC7e	numeric	1091 unique values 0 missing
SM08_EA.ed.	numeric	1110 unique values 0 missing
SM07_EA.bo.	numeric	949 unique values 0 missing
nTB	numeric	4 unique values 0 missing
CIC5	numeric	682 unique values 0 missing
CATS2D_09_DA	numeric	7 unique values 0 missing
SM06_AEA.bo.	numeric	751 unique values 0 missing
MATS1m	numeric	292 unique values 0 missing
GATS8e	numeric	947 unique values 0 missing
P_VSA_MR_7	numeric	175 unique values 0 missing
P_VSA_e_5	numeric	224 unique values 0 missing
CIC4	numeric	691 unique values 0 missing
BIC4	numeric	166 unique values 0 missing
CATS2D_03_AL	numeric	25 unique values 0 missing
ATS7s	numeric	1150 unique values 0 missing
H.050	numeric	10 unique values 0 missing
CATS2D_04_DA	numeric	8 unique values 0 missing
Eig02_EA.ri.	numeric	620 unique values 0 missing
Eig02_EA.dm.	numeric	178 unique values 0 missing
SM07_AEA.ed.	numeric	993 unique values 0 missing
CATS2D_02_DL	numeric	12 unique values 0 missing
SdO	numeric	2061 unique values 0 missing
O.059	numeric	8 unique values 0 missing
nROR	numeric	8 unique values 0 missing
SM06_EA.ed.	numeric	1120 unique values 0 missing
SM15_EA.ri.	numeric	1370 unique values 0 missing
SpMax2_Bh.s.	numeric	124 unique values 0 missing
ATSC1s	numeric	2005 unique values 0 missing
SM13_EA.dm.	numeric	267 unique values 0 missing
SM09_EA	numeric	1018 unique values 0 missing
SM13_EA	numeric	1120 unique values 0 missing
ATSC4s	numeric	2231 unique values 0 missing
SM15_EA	numeric	1142 unique values 0 missing
SM14_EA	numeric	1131 unique values 0 missing
SM05_EA	numeric	154 unique values 0 missing
Eig05_AEA.dm.	numeric	711 unique values 0 missing
CATS2D_05_DD	numeric	4 unique values 0 missing
SM04_AEA.ed.	numeric	782 unique values 0 missing
SM09_AEA.ed.	numeric	1079 unique values 0 missing
ATSC7s	numeric	2234 unique values 0 missing
ATSC8s	numeric	2227 unique values 0 missing
SM12_EA	numeric	1128 unique values 0 missing
SM06_EA	numeric	849 unique values 0 missing
Psi_i_s	numeric	822 unique values 0 missing
Eig03_EA.dm.	numeric	184 unique values 0 missing
ATS2m	numeric	746 unique values 0 missing
SM09_EA.dm.	numeric	284 unique values 0 missing
Eta_B	numeric	577 unique values 0 missing
Eta_sh_x	numeric	141 unique values 0 missing
SM12_EA.ri.	numeric	1309 unique values 0 missing
Eig02_AEA.ri.	numeric	689 unique values 0 missing
SpMin1_Bh.v.	numeric	185 unique values 0 missing
SM05_EA.dm.	numeric	293 unique values 0 missing
NdsCH	numeric	6 unique values 0 missing
SIC4	numeric	195 unique values 0 missing
ATS4e	numeric	929 unique values 0 missing
SAacc	numeric	799 unique values 0 missing
SpMin4_Bh.m.	numeric	531 unique values 0 missing
GATS6s	numeric	988 unique values 0 missing
CATS2D_09_DL	numeric	16 unique values 0 missing
SM13_EA.ri.	numeric	1314 unique values 0 missing
SM14_EA.ri.	numeric	1359 unique values 0 missing
SIC3	numeric	215 unique values 0 missing
X1Av	numeric	175 unique values 0 missing
SM04_EA.ed.	numeric	1023 unique values 0 missing
P_VSA_LogP_3	numeric	309 unique values 0 missing
SM05_EA.ed.	numeric	1106 unique values 0 missing
MAXDP	numeric	1291 unique values 0 missing
SM08_AEA.ed.	numeric	1030 unique values 0 missing
SM11_EA.ri.	numeric	1239 unique values 0 missing
CIC3	numeric	782 unique values 0 missing
ATS5s	numeric	940 unique values 0 missing
ATS6i	numeric	1083 unique values 0 missing
ATS3s	numeric	740 unique values 0 missing
SsOH	numeric	1091 unique values 0 missing
GATS6m	numeric	632 unique values 0 missing
P_VSA_v_2	numeric	812 unique values 0 missing
SpMax6_Bh.s.	numeric	652 unique values 0 missing
GATS3e	numeric	597 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

2329

Number of instances (rows) of the dataset.

NumberOfFeatures

282

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

281

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.63

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.91

Minimum kurtosis among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

249.52

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-2.98

Minimum of means among attributes of the numeric type.

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

3.01

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

255

Maximum of means among attributes of the numeric type.

MinMutualInformation

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

PercentageOfNumericFeatures

99.65

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

13.13

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinNominalAttDistinctValues

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

PercentageOfSymbolicFeatures

0.35

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.

MinSkewnessOfNumericAtts

-3.89

Minimum skewness among attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.9

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

9.53

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1KurtosisOfNumericAtts

0.37

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.48

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

MaxStdDevOfNumericAtts

77.71

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

1.11

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.

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MutualInformation

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

MeanKurtosisOfNumericAtts

5.04

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1SkewnessOfNumericAtts

-0.49

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

15.39

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.27

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

AutoCorrelation

-0.17

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

ClassEntropy

Entropy of the target attribute values.

MeanNoiseToSignalRatio

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

Quartile2KurtosisOfNumericAtts

1.17

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

Dimensionality

0.12

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

4.57

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.

MeanSkewnessOfNumericAtts

0.37

Mean skewness among 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.

MeanStdDevOfNumericAtts

4.21

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

0.01