OpenML

JavaScript is required to properly view the contents of this page!

Explore
- Data
- Task
- Flow
- Run
- Study
- Task type
- Measure
- People
Help
Blog
Contact
Please cite us

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL289

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by Noureddin Sadawi
0 likes downloaded by 0 people , 0 total downloads 0 issues 0 downvotes

Issue	#Downvotes for this reason	By

Loading wiki

Help us complete this description Edit

This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL289 (TID: 11365), and it has 2851 rows and 211 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.

213 features

pXC50 (target)	numeric	581 unique values 0 missing
molecule_id (row identifier)	nominal	2851 unique values 0 missing
Eta_epsi_A	numeric	277 unique values 0 missing
H.	numeric	240 unique values 0 missing
X3Av	numeric	94 unique values 0 missing
Me	numeric	105 unique values 0 missing
BLI	numeric	393 unique values 0 missing
X1Av	numeric	156 unique values 0 missing
X2Av	numeric	131 unique values 0 missing
Eta_L_A	numeric	194 unique values 0 missing
X4Av	numeric	67 unique values 0 missing
Psi_e_A	numeric	955 unique values 0 missing
Psi_i_A	numeric	955 unique values 0 missing
nRNHR	numeric	3 unique values 0 missing
Eig03_AEA.dm.	numeric	1029 unique values 0 missing
nDB	numeric	10 unique values 0 missing
Eta_F_A	numeric	755 unique values 0 missing
SpMax6_Bh.s.	numeric	1125 unique values 0 missing
N.067	numeric	4 unique values 0 missing
AMW	numeric	1535 unique values 0 missing
P_VSA_e_5	numeric	174 unique values 0 missing
SpMax7_Bh.s.	numeric	1179 unique values 0 missing
nCconj	numeric	9 unique values 0 missing
SpMAD_AEA.dm.	numeric	272 unique values 0 missing
O.058	numeric	9 unique values 0 missing
Eta_FL_A	numeric	203 unique values 0 missing
NdO	numeric	9 unique values 0 missing
X0Av	numeric	189 unique values 0 missing
ATS6s	numeric	1348 unique values 0 missing
SpMAD_AEA.ed.	numeric	257 unique values 0 missing
nN.CO.2	numeric	3 unique values 0 missing
N.072	numeric	8 unique values 0 missing
C.040	numeric	8 unique values 0 missing
NdssC	numeric	10 unique values 0 missing
SpMAD_AEA.bo.	numeric	217 unique values 0 missing
P_VSA_m_3	numeric	340 unique values 0 missing
Eig04_EA.dm.	numeric	195 unique values 0 missing
P_VSA_LogP_4	numeric	799 unique values 0 missing
ATSC2s	numeric	2595 unique values 0 missing
Eig12_AEA.bo.	numeric	1195 unique values 0 missing
GGI2	numeric	92 unique values 0 missing
SpMax4_Bh.s.	numeric	956 unique values 0 missing
O.057	numeric	4 unique values 0 missing
O.	numeric	121 unique values 0 missing
SAacc	numeric	1364 unique values 0 missing
Eig02_EA.dm.	numeric	237 unique values 0 missing
JGI5	numeric	45 unique values 0 missing
Eig01_EA	numeric	720 unique values 0 missing
SM09_AEA.bo.	numeric	720 unique values 0 missing
SpDiam_EA	numeric	720 unique values 0 missing
SpMax_EA	numeric	720 unique values 0 missing
MAXDP	numeric	1960 unique values 0 missing
P_VSA_v_2	numeric	1438 unique values 0 missing
SdssC	numeric	1214 unique values 0 missing
SIC0	numeric	199 unique values 0 missing
piPC05	numeric	1152 unique values 0 missing
GATS2e	numeric	960 unique values 0 missing
SM11_EA.dm.	numeric	351 unique values 0 missing
X5Av	numeric	48 unique values 0 missing
ATSC5s	numeric	2687 unique values 0 missing
SM13_EA.dm.	numeric	327 unique values 0 missing
P_VSA_s_6	numeric	1097 unique values 0 missing
nHAcc	numeric	22 unique values 0 missing
P_VSA_MR_2	numeric	581 unique values 0 missing
Mv	numeric	195 unique values 0 missing
SpMax1_Bh.s.	numeric	337 unique values 0 missing
Eig04_AEA.ed.	numeric	1139 unique values 0 missing
BIC0	numeric	183 unique values 0 missing
Eig14_EA.ed.	numeric	1469 unique values 0 missing
SM09_AEA.ri.	numeric	1469 unique values 0 missing
Eig02_EA.bo.	numeric	860 unique values 0 missing
SM12_AEA.ri.	numeric	860 unique values 0 missing
Eta_alpha_A	numeric	104 unique values 0 missing
MPC10	numeric	389 unique values 0 missing
NaasC	numeric	14 unique values 0 missing
JGI7	numeric	29 unique values 0 missing
ATSC4e	numeric	1109 unique values 0 missing
CATS2D_02_AA	numeric	9 unique values 0 missing
ATSC6e	numeric	1119 unique values 0 missing
DLS_04	numeric	8 unique values 0 missing
Eig04_EA.bo.	numeric	1057 unique values 0 missing
SM14_AEA.ri.	numeric	1057 unique values 0 missing
O.063	numeric	2 unique values 0 missing
GATS2s	numeric	723 unique values 0 missing
nArCOOH	numeric	2 unique values 0 missing
GATS1m	numeric	515 unique values 0 missing
ATS6m	numeric	1297 unique values 0 missing
MATS4m	numeric	486 unique values 0 missing
ZM2Kup	numeric	2562 unique values 0 missing
MATS4s	numeric	456 unique values 0 missing
MATS1e	numeric	352 unique values 0 missing
CATS2D_03_NL	numeric	4 unique values 0 missing
SdO	numeric	1643 unique values 0 missing
Eig04_EA.ed.	numeric	1626 unique values 0 missing
SM13_AEA.dm.	numeric	1626 unique values 0 missing
ATSC5e	numeric	1140 unique values 0 missing
SIC1	numeric	344 unique values 0 missing
ATS5m	numeric	1245 unique values 0 missing
MPC09	numeric	351 unique values 0 missing
CATS2D_04_NL	numeric	6 unique values 0 missing
ATSC3e	numeric	922 unique values 0 missing
PDI	numeric	213 unique values 0 missing
AAC	numeric	665 unique values 0 missing
IC0	numeric	665 unique values 0 missing
nThiazoles	numeric	4 unique values 0 missing
SM15_EA.dm.	numeric	319 unique values 0 missing
MPC06	numeric	218 unique values 0 missing
SPI	numeric	2006 unique values 0 missing
DLS_cons	numeric	55 unique values 0 missing
SpMin1_Bh.s.	numeric	485 unique values 0 missing
SpMAD_EA.ed.	numeric	986 unique values 0 missing
DELS	numeric	2661 unique values 0 missing
ATSC3s	numeric	2677 unique values 0 missing
Eig07_AEA.ed.	numeric	1236 unique values 0 missing
Eig08_AEA.ed.	numeric	1244 unique values 0 missing
BIC1	numeric	308 unique values 0 missing
nO	numeric	15 unique values 0 missing
JGI2	numeric	110 unique values 0 missing
nCsp2	numeric	33 unique values 0 missing
Eig03_EA.dm.	numeric	214 unique values 0 missing
nArCONHR	numeric	4 unique values 0 missing
SM06_AEA.ed.	numeric	1144 unique values 0 missing
Eig06_EA	numeric	1032 unique values 0 missing
SM14_AEA.bo.	numeric	1032 unique values 0 missing
ZM2MulPer	numeric	2621 unique values 0 missing
ATS4m	numeric	1183 unique values 0 missing
N.	numeric	144 unique values 0 missing
ATS5s	numeric	1300 unique values 0 missing
MAXDN	numeric	1759 unique values 0 missing
SM05_AEA.ed.	numeric	1105 unique values 0 missing
SpMax5_Bh.s.	numeric	1065 unique values 0 missing
CATS2D_01_AN	numeric	3 unique values 0 missing
CATS2D_01_DN	numeric	3 unique values 0 missing
CATS2D_09_AA	numeric	11 unique values 0 missing
GGI4	numeric	1160 unique values 0 missing
MPC08	numeric	304 unique values 0 missing
CATS2D_07_AL	numeric	27 unique values 0 missing
GATS1e	numeric	582 unique values 0 missing
SpAD_AEA.ed.	numeric	2135 unique values 0 missing
Eig06_EA.ed.	numeric	1645 unique values 0 missing
SM15_AEA.dm.	numeric	1645 unique values 0 missing
SM03_EA.bo.	numeric	153 unique values 0 missing
ZM2V	numeric	537 unique values 0 missing
CATS2D_08_AL	numeric	25 unique values 0 missing
Eig03_AEA.ed.	numeric	1079 unique values 0 missing
C.011	numeric	4 unique values 0 missing
SM04_AEA.bo.	numeric	969 unique values 0 missing
Eta_FL	numeric	2100 unique values 0 missing
CATS2D_02_DA	numeric	7 unique values 0 missing
P_VSA_LogP_2	numeric	735 unique values 0 missing
CATS2D_05_AA	numeric	14 unique values 0 missing
BAC	numeric	135 unique values 0 missing
Eig03_EA.bo.	numeric	1010 unique values 0 missing
SM13_AEA.ri.	numeric	1010 unique values 0 missing
ATSC2e	numeric	860 unique values 0 missing
RDSQ	numeric	2171 unique values 0 missing
ZM1Per	numeric	2528 unique values 0 missing
SaaCH	numeric	2487 unique values 0 missing
Eig05_EA.ri.	numeric	1102 unique values 0 missing
ZM2Per	numeric	2597 unique values 0 missing
SM04_EA.ri.	numeric	1103 unique values 0 missing
SM15_EA.bo.	numeric	1619 unique values 0 missing
GATS1s	numeric	603 unique values 0 missing
nHet	numeric	22 unique values 0 missing
SpAD_EA.ed.	numeric	2168 unique values 0 missing
SM03_AEA.bo.	numeric	897 unique values 0 missing
SM09_EA.dm.	numeric	381 unique values 0 missing
Eig06_EA.ri.	numeric	1150 unique values 0 missing
GGI3	numeric	429 unique values 0 missing
SRW06	numeric	630 unique values 0 missing
Eig06_AEA.ri.	numeric	1205 unique values 0 missing
SM14_EA	numeric	1553 unique values 0 missing
SM07_EA.dm.	numeric	416 unique values 0 missing
PW2	numeric	101 unique values 0 missing
Eig03_EA	numeric	830 unique values 0 missing
SM11_AEA.bo.	numeric	830 unique values 0 missing
SM13_EA	numeric	1538 unique values 0 missing
X3	numeric	1892 unique values 0 missing
Eta_sh_y	numeric	312 unique values 0 missing
Pol	numeric	91 unique values 0 missing
ATSC8e	numeric	1149 unique values 0 missing
Eig06_AEA.ed.	numeric	1226 unique values 0 missing
MPC05	numeric	182 unique values 0 missing
SM02_AEA.ed.	numeric	267 unique values 0 missing
MWC04	numeric	525 unique values 0 missing
ZM2Mad	numeric	2606 unique values 0 missing
Eig03_EA.ed.	numeric	1545 unique values 0 missing
SM12_AEA.dm.	numeric	1545 unique values 0 missing
TPSA.Tot.	numeric	1205 unique values 0 missing
Eig05_AEA.dm.	numeric	1184 unique values 0 missing
Eig03_AEA.bo.	numeric	850 unique values 0 missing
piPC08	numeric	1523 unique values 0 missing
Eig10_AEA.dm.	numeric	1244 unique values 0 missing
Ui	numeric	38 unique values 0 missing
ZM1Kup	numeric	2334 unique values 0 missing
SM05_EA.bo.	numeric	1145 unique values 0 missing
P_VSA_e_3	numeric	447 unique values 0 missing
ZM1MulPer	numeric	2567 unique values 0 missing
MWC05	numeric	915 unique values 0 missing
MPC03	numeric	107 unique values 0 missing
GGI8	numeric	688 unique values 0 missing
Eig09_EA.ed.	numeric	1517 unique values 0 missing
SM04_AEA.ri.	numeric	1517 unique values 0 missing
SM06_EA	numeric	1104 unique values 0 missing
Eig08_EA.ed.	numeric	1606 unique values 0 missing
SM03_AEA.ri.	numeric	1606 unique values 0 missing
ATS4s	numeric	1234 unique values 0 missing
Eig09_AEA.bo.	numeric	1079 unique values 0 missing
SpAD_EA	numeric	2123 unique values 0 missing
P_VSA_p_2	numeric	1156 unique values 0 missing
SM02_AEA.bo.	numeric	579 unique values 0 missing
GMTIV	numeric	2595 unique values 0 missing
Eig05_EA	numeric	1007 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

2851

Number of instances (rows) of the dataset.

NumberOfFeatures

213

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

212

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal 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.

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Dimensionality

0.07

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

1.96

Second quartile (Median) of kurtosis 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

0.76

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.4

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

174.35

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

0.62

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.77

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.48

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

MaxKurtosisOfNumericAtts

610.51

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.17

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

35909.29

Maximum of means among attributes of the numeric type.

MinMutualInformation

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

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

5.16

Third quartile of kurtosis 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.

PercentageOfNumericFeatures

99.53

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

6.95

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-1.66

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.47

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

20.44

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

1.24

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

34662.2

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.97

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.66

Third quartile of 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

0.74

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

8.26

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

197.15

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.59

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.3

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.29

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

Show all 62 properties