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-CHEMBL1914

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL1914 (TID: 10532), and it has 1528 rows and 140 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.

142 features

pXC50 (target)	numeric	814 unique values 0 missing
molecule_id (row identifier)	nominal	1528 unique values 0 missing
N.070	numeric	3 unique values 0 missing
nArNHR	numeric	3 unique values 0 missing
SpMin3_Bh.e.	numeric	516 unique values 0 missing
SpMax3_Bh.i.	numeric	491 unique values 0 missing
SpMin3_Bh.i.	numeric	524 unique values 0 missing
SaaN	numeric	380 unique values 0 missing
SpMax3_Bh.e.	numeric	527 unique values 0 missing
Rbrid	numeric	10 unique values 0 missing
CATS2D_05_DL	numeric	14 unique values 0 missing
DLS_04	numeric	9 unique values 0 missing
P_VSA_LogP_2	numeric	414 unique values 0 missing
GATS1e	numeric	517 unique values 0 missing
nN	numeric	9 unique values 0 missing
NaaaC	numeric	4 unique values 0 missing
SpMin6_Bh.s.	numeric	616 unique values 0 missing
DLS_05	numeric	3 unique values 0 missing
Eig08_AEA.dm.	numeric	824 unique values 0 missing
SpMax6_Bh.i.	numeric	696 unique values 0 missing
Eig01_AEA.ed.	numeric	435 unique values 0 missing
SpMax_AEA.ed.	numeric	435 unique values 0 missing
SpMax8_Bh.p.	numeric	711 unique values 0 missing
SpMin7_Bh.v.	numeric	694 unique values 0 missing
SpMax8_Bh.v.	numeric	722 unique values 0 missing
C.028	numeric	6 unique values 0 missing
SpDiam_EA.ed.	numeric	616 unique values 0 missing
SssCH2	numeric	1147 unique values 0 missing
SpMax8_Bh.i.	numeric	721 unique values 0 missing
NssNH	numeric	6 unique values 0 missing
X1MulPer	numeric	1277 unique values 0 missing
N.	numeric	104 unique values 0 missing
Psi_i_1	numeric	1274 unique values 0 missing
SpMin7_Bh.p.	numeric	702 unique values 0 missing
SM08_EA.dm.	numeric	356 unique values 0 missing
GATS7e	numeric	816 unique values 0 missing
SpMin1_Bh.s.	numeric	416 unique values 0 missing
SpMax8_Bh.e.	numeric	734 unique values 0 missing
SpMax7_Bh.i.	numeric	731 unique values 0 missing
SpMin8_Bh.p.	numeric	681 unique values 0 missing
SpMax6_Bh.e.	numeric	716 unique values 0 missing
Eig11_AEA.ri.	numeric	815 unique values 0 missing
Eig15_AEA.ed.	numeric	746 unique values 0 missing
nCIC	numeric	9 unique values 0 missing
SpMax2_Bh.s.	numeric	359 unique values 0 missing
P_VSA_m_3	numeric	162 unique values 0 missing
IC5	numeric	861 unique values 0 missing
Chi0_EA.dm.	numeric	978 unique values 0 missing
SpMax1_Bh.s.	numeric	214 unique values 0 missing
ATSC5v	numeric	1394 unique values 0 missing
MWC03	numeric	271 unique values 0 missing
ZM2	numeric	271 unique values 0 missing
nPyridines	numeric	5 unique values 0 missing
NaaN	numeric	5 unique values 0 missing
piPC04	numeric	797 unique values 0 missing
C.002	numeric	17 unique values 0 missing
SpMin5_Bh.s.	numeric	607 unique values 0 missing
Xindex	numeric	385 unique values 0 missing
SpMax4_Bh.i.	numeric	631 unique values 0 missing
SpMax7_Bh.v.	numeric	772 unique values 0 missing
Eta_L_A	numeric	238 unique values 0 missing
P_VSA_i_4	numeric	158 unique values 0 missing
SpMax5_Bh.m.	numeric	706 unique values 0 missing
X2sol	numeric	1145 unique values 0 missing
ATS5i	numeric	1041 unique values 0 missing
Wap	numeric	1065 unique values 0 missing
Vindex	numeric	317 unique values 0 missing
SpMin4_Bh.v.	numeric	578 unique values 0 missing
SpMin1_Bh.i.	numeric	270 unique values 0 missing
P_VSA_s_5	numeric	36 unique values 0 missing
IC3	numeric	910 unique values 0 missing
SpMin4_Bh.e.	numeric	640 unique values 0 missing
Eig13_AEA.bo.	numeric	801 unique values 0 missing
SM15_EA.ed.	numeric	781 unique values 0 missing
SM10_EA.dm.	numeric	311 unique values 0 missing
Eig11_EA	numeric	696 unique values 0 missing
SM05_AEA.dm.	numeric	696 unique values 0 missing
GATS8e	numeric	852 unique values 0 missing
Eig11_EA.ed.	numeric	814 unique values 0 missing
SM06_AEA.ri.	numeric	814 unique values 0 missing
Eig04_EA.ri.	numeric	692 unique values 0 missing
Eig11_EA.bo.	numeric	766 unique values 0 missing
SaaaC	numeric	431 unique values 0 missing
CATS2D_04_DL	numeric	15 unique values 0 missing
SpAD_EA.ri.	numeric	1375 unique values 0 missing
SpMin4_Bh.p.	numeric	577 unique values 0 missing
MPC10	numeric	370 unique values 0 missing
P_VSA_LogP_4	numeric	222 unique values 0 missing
MPC09	numeric	363 unique values 0 missing
SpMax3_Bh.v.	numeric	563 unique values 0 missing
Eig07_EA	numeric	660 unique values 0 missing
SM15_AEA.bo.	numeric	660 unique values 0 missing
Eig08_EA.ed.	numeric	849 unique values 0 missing
SM03_AEA.ri.	numeric	849 unique values 0 missing
ATS2i	numeric	872 unique values 0 missing
SpMax4_Bh.e.	numeric	634 unique values 0 missing
ATSC7m	numeric	1376 unique values 0 missing
SpMin5_Bh.i.	numeric	640 unique values 0 missing
SpMin5_Bh.e.	numeric	643 unique values 0 missing
ATS7i	numeric	1074 unique values 0 missing
TPC	numeric	816 unique values 0 missing
SpMin5_Bh.m.	numeric	629 unique values 0 missing
SpMin5_Bh.p.	numeric	635 unique values 0 missing
SpMin4_Bh.m.	numeric	572 unique values 0 missing
Eig15_AEA.bo.	numeric	779 unique values 0 missing
P_VSA_e_3	numeric	135 unique values 0 missing
H.050	numeric	8 unique values 0 missing
nHDon	numeric	8 unique values 0 missing
SpMin6_Bh.e.	numeric	644 unique values 0 missing
C.039	numeric	4 unique values 0 missing
SpMin6_Bh.m.	numeric	664 unique values 0 missing
SpMax5_Bh.p.	numeric	693 unique values 0 missing
ATS2e	numeric	813 unique values 0 missing
ON0V	numeric	732 unique values 0 missing
nArCO	numeric	4 unique values 0 missing
SM02_EA.ri.	numeric	763 unique values 0 missing
Eta_L	numeric	1269 unique values 0 missing
Eig01_EA.ed.	numeric	550 unique values 0 missing
SM10_AEA.dm.	numeric	550 unique values 0 missing
SpMax_EA.ed.	numeric	550 unique values 0 missing
SpMin4_Bh.s.	numeric	611 unique values 0 missing
SpMin3_Bh.s.	numeric	580 unique values 0 missing
Eig05_EA.bo.	numeric	695 unique values 0 missing
SM15_AEA.ri.	numeric	695 unique values 0 missing
Psi_e_A	numeric	687 unique values 0 missing
Psi_i_A	numeric	687 unique values 0 missing
nCs	numeric	17 unique values 0 missing
Eta_C	numeric	1413 unique values 0 missing
ATSC7v	numeric	1364 unique values 0 missing
SpMin3_Bh.m.	numeric	492 unique values 0 missing
SpMin1_Bh.e.	numeric	269 unique values 0 missing
TIC1	numeric	1195 unique values 0 missing
ISIZ	numeric	104 unique values 0 missing
nAT	numeric	104 unique values 0 missing
SM03_AEA.bo.	numeric	681 unique values 0 missing
SpMin1_Bh.v.	numeric	253 unique values 0 missing
X4v	numeric	1307 unique values 0 missing
Eig01_EA.bo.	numeric	463 unique values 0 missing
SM11_AEA.ri.	numeric	463 unique values 0 missing
SpMax_EA.bo.	numeric	463 unique values 0 missing
Eig05_AEA.bo.	numeric	680 unique values 0 missing
SpMin4_Bh.i.	numeric	637 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1528

Number of instances (rows) of the dataset.

NumberOfFeatures

142

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

141

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

0.09

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

1.87

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

-0.19

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

799.77

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

-0.34

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.68

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.65

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

MaxKurtosisOfNumericAtts

89.12

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.21

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

57395.13

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

3.2

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

99.3

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

5.87

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.52

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.7

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

7.2

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.05

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.99

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

112054.63

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.11

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.23

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

1.39

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

2.96

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

418.38

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-1.35

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

-0.08

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.35

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

Show all 62 properties