{ "data_id": "28195", "name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3986", "exact_name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3986", "version": 8, "version_label": null, "description": "This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL3986 (TID: 100669), and it has 15 rows and 50 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.", "format": "ARFF", "uploader": "Noureddin Sadawi", "uploader_id": 62, "visibility": "public", "creator": "\"Dr Jeremy Besnard, Dr Ivan Olier, Dr Noureddin Sadawi, Dr Larisa Soldatova, Dr Crina Grosan, Prof Ross King, Dr Richard Bickerton, Prof Andrew Hopkins and Dr Willem van Hoorn\"", "contributor": null, "date": "2016-07-14 23:23:03", "update_comment": null, "last_update": "2016-07-14 23:23:03", "licence": "Public", "status": "deactivated", "error_message": null, "url": "https:\/\/www.openml.org\/data\/download\/3352537\/data_51044.arff", "default_target_attribute": "pXC50", "row_id_attribute": "molecule_id", "ignore_attribute": null, "runs": 2, "suggest": { "input": [ "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3986", "This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL3986 (TID: 100669), and it has 15 rows and 50 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. " ], "weight": 5 }, "qualities": { "NumberOfInstances": 15, "NumberOfFeatures": 52, "NumberOfClasses": 0, "NumberOfMissingValues": 0, "NumberOfInstancesWithMissingValues": 0, "NumberOfNumericFeatures": 51, "NumberOfSymbolicFeatures": 1, "MeanAttributeEntropy": null, "MinorityClassSize": null, "Quartile1MeansOfNumericAtts": 0.6088, "StdvNominalAttDistinctValues": null, "MeanKurtosisOfNumericAtts": -0.41477441844182156, "NumberOfBinaryFeatures": 0, "Quartile1MutualInformation": null, "MeanMeansOfNumericAtts": 1.9857398692810457, "Quartile1SkewnessOfNumericAtts": -0.6691685648850176, "MeanMutualInformation": null, "Quartile1StdDevOfNumericAtts": 0.05546839511958912, "AutoCorrelation": 0.5665000000000001, "MeanNoiseToSignalRatio": null, "Quartile2AttributeEntropy": null, "ClassEntropy": null, "MeanNominalAttDistinctValues": null, "Quartile2KurtosisOfNumericAtts": -0.7334439324829658, "Dimensionality": 3.466666666666667, "MeanSkewnessOfNumericAtts": -0.003120605695364388, "Quartile2MeansOfNumericAtts": 1.1356, "EquivalentNumberOfAtts": null, "MeanStdDevOfNumericAtts": 0.19980831313372116, "Quartile2MutualInformation": null, "MajorityClassPercentage": null, "MinAttributeEntropy": null, "Quartile2SkewnessOfNumericAtts": -0.0318497683609441, "MajorityClassSize": null, "MinKurtosisOfNumericAtts": -1.9428349220588237, "PercentageOfBinaryFeatures": 0, "Quartile2StdDevOfNumericAtts": 0.08892067090550833, "MaxAttributeEntropy": null, "MaxKurtosisOfNumericAtts": 6.874381724860348, "MinMeansOfNumericAtts": -0.13766666666666666, "PercentageOfInstancesWithMissingValues": 0, "Quartile3AttributeEntropy": null, "MaxMeansOfNumericAtts": 11.119133333333334, "MinMutualInformation": null, "PercentageOfMissingValues": 0, "Quartile3KurtosisOfNumericAtts": 0.25200201952789936, "MaxMutualInformation": null, "MinNominalAttDistinctValues": null, "PercentageOfNumericFeatures": 98.07692307692307, "Quartile3MeansOfNumericAtts": 3.095666666666667, "MaxNominalAttDistinctValues": null, "MinSkewnessOfNumericAtts": -1.1354734664180286, "PercentageOfSymbolicFeatures": 1.9230769230769231, "Quartile3MutualInformation": null, "MaxSkewnessOfNumericAtts": 1.828140163981842, "MinStdDevOfNumericAtts": 0.003211586167968363, "Quartile1AttributeEntropy": null, "Quartile3SkewnessOfNumericAtts": 0.3966306508332961, "MaxStdDevOfNumericAtts": 1.9531399944948231, "MinorityClassPercentage": null, "Quartile1KurtosisOfNumericAtts": -1.3872285835783362, "Quartile3StdDevOfNumericAtts": 0.23134972495789846 }, "tags": [ { "tag": "MetaQSAR", "uploader": "62" }, { "tag": "study_13", "uploader": "62" } ], "features": [ { "name": "pXC50", "index": "51", "type": "numeric", "distinct": "10", "missing": "0", "target": "1", "min": "6", "max": "8", "mean": "7", "stdev": "0" }, { "name": "molecule_id", "index": "0", "type": "nominal", "distinct": "15", "missing": "0", "identifier": "1", "distr": [] }, { "name": "Eig08_AEA.bo.", "index": "1", "type": "numeric", "distinct": "9", "missing": "0", "min": "2", "max": "3", "mean": "3", "stdev": "0" }, { "name": "Eig08_AEA.ri.", "index": "2", "type": "numeric", "distinct": "11", "missing": "0", "min": "2", "max": "2", "mean": "2", "stdev": "0" }, { "name": "Eig08_EA", "index": "3", "type": "numeric", "distinct": "8", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "Eig08_EA.bo.", "index": "4", "type": "numeric", "distinct": "10", "missing": "0", "min": "1", "max": "2", "mean": "2", "stdev": "0" }, { "name": "Eig08_EA.ed.", "index": "5", "type": "numeric", "distinct": "10", "missing": "0", "min": "2", "max": "4", "mean": "4", "stdev": "1" }, { "name": "Eig08_EA.ri.", "index": "6", "type": "numeric", "distinct": "10", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "Eta_sh_y", "index": "7", "type": "numeric", "distinct": "12", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "GGI7", "index": "8", "type": "numeric", "distinct": "10", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "SM02_AEA.dm.", "index": "9", "type": "numeric", "distinct": "8", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "SM03_AEA.ri.", "index": "10", "type": "numeric", "distinct": "10", "missing": "0", "min": "2", "max": "4", "mean": "4", "stdev": "1" }, { "name": "CIC3", "index": "11", "type": "numeric", "distinct": "9", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "CIC4", "index": "12", "type": "numeric", "distinct": "9", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "CIC5", "index": "13", "type": "numeric", "distinct": "9", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "IVDE", "index": "14", "type": "numeric", "distinct": "8", "missing": "0", "min": "2", "max": "2", "mean": "2", "stdev": "0" }, { "name": "SIC3", "index": "15", "type": "numeric", "distinct": "8", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "SIC4", "index": "16", "type": "numeric", "distinct": "8", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "SIC5", "index": "17", "type": "numeric", "distinct": "8", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "IC1", "index": "18", "type": "numeric", "distinct": "11", "missing": "0", "min": "4", "max": "4", "mean": "4", "stdev": "0" }, { "name": "IDDE", "index": "19", "type": "numeric", "distinct": "10", "missing": "0", "min": "3", "max": "4", "mean": "4", "stdev": "0" }, { "name": "JGI5", "index": "20", "type": "numeric", "distinct": "7", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "JGI7", "index": "21", "type": "numeric", "distinct": "8", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "MATS4m", "index": "22", "type": "numeric", "distinct": "15", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "ON0V", "index": "23", "type": "numeric", "distinct": "12", "missing": "0", "min": "5", "max": "7", "mean": "6", "stdev": "1" }, { "name": "PW4", "index": "24", "type": "numeric", "distinct": "5", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "X4v", "index": "25", "type": "numeric", "distinct": "14", "missing": "0", "min": "3", "max": "3", "mean": "3", "stdev": "0" }, { "name": "GATS3i", "index": "26", "type": "numeric", "distinct": "15", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "ATS8m", "index": "27", "type": "numeric", "distinct": "14", "missing": "0", "min": "3", "max": "4", "mean": "3", "stdev": "0" }, { "name": "ATS8s", "index": "28", "type": "numeric", "distinct": "14", "missing": "0", "min": "5", "max": "6", "mean": "6", "stdev": "0" }, { "name": "ATSC3m", "index": "29", "type": "numeric", "distinct": "15", "missing": "0", "min": "9", "max": "16", "mean": "11", "stdev": "2" }, { "name": "BIC1", "index": "30", "type": "numeric", "distinct": "10", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "Eig03_EA", "index": "31", "type": "numeric", "distinct": "8", "missing": "0", "min": "3", "max": "3", "mean": "3", "stdev": "0" }, { "name": "Eig04_EA.bo.", "index": "32", "type": "numeric", "distinct": "10", "missing": "0", "min": "2", "max": "3", "mean": "3", "stdev": "0" }, { "name": "GGI10", "index": "33", "type": "numeric", "distinct": "3", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "GGI5", "index": "34", "type": "numeric", "distinct": "8", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "JGI8", "index": "35", "type": "numeric", "distinct": "6", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "MATS3v", "index": "36", "type": "numeric", "distinct": "14", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "SM11_AEA.bo.", "index": "37", "type": "numeric", "distinct": "8", "missing": "0", "min": "3", "max": "3", "mean": "3", "stdev": "0" }, { "name": "SM14_AEA.ri.", "index": "38", "type": "numeric", "distinct": "10", "missing": "0", "min": "2", "max": "3", "mean": "3", "stdev": "0" }, { "name": "Yindex", "index": "39", "type": "numeric", "distinct": "10", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "GATS3e", "index": "40", "type": "numeric", "distinct": "15", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "MATS3m", "index": "41", "type": "numeric", "distinct": "14", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "SssCH2", "index": "42", "type": "numeric", "distinct": "15", "missing": "0", "min": "-2", "max": "3", "mean": "0", "stdev": "1" }, { "name": "CIC1", "index": "43", "type": "numeric", "distinct": "11", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "Eig03_AEA.dm.", "index": "44", "type": "numeric", "distinct": "14", "missing": "0", "min": "3", "max": "4", "mean": "3", "stdev": "0" }, { "name": "Eig04_AEA.bo.", "index": "45", "type": "numeric", "distinct": "12", "missing": "0", "min": "3", "max": "4", "mean": "4", "stdev": "0" }, { "name": "Eig04_AEA.ri.", "index": "46", "type": "numeric", "distinct": "15", "missing": "0", "min": "3", "max": "4", "mean": "3", "stdev": "0" }, { "name": "Eig04_EA", "index": "47", "type": "numeric", "distinct": "9", "missing": "0", "min": "2", "max": "3", "mean": "2", "stdev": "0" }, { "name": "HVcpx", "index": "48", "type": "numeric", "distinct": "10", "missing": "0", "min": "3", "max": "3", "mean": "3", "stdev": "0" }, { "name": "JGI1", "index": "49", "type": "numeric", "distinct": "9", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "JGT", "index": "50", "type": "numeric", "distinct": "10", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" } ], "nr_of_issues": 0, "nr_of_downvotes": 0, "nr_of_likes": 0, "nr_of_downloads": 0, "total_downloads": 0, "reach": 0, "reuse": 0, "impact_of_reuse": 0, "reach_of_reuse": 0, "impact": 0 }