{ "data_id": "35479", "name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5936", "exact_name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5936", "version": 10, "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: CHEMBL5936 (TID: 101608), and it has 163 rows and 65 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": "2016-07-15 18:09:20", "update_comment": null, "last_update": "2016-07-15 18:09:20", "licence": "Public", "status": "deactivated", "error_message": null, "url": "https:\/\/www.openml.org\/data\/download\/3559300\/data_52749.arff", "default_target_attribute": "pXC50", "row_id_attribute": "molecule_id", "ignore_attribute": null, "runs": 2, "suggest": { "input": [ "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5936", "This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL5936 (TID: 101608), and it has 163 rows and 65 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": 163, "NumberOfFeatures": 67, "NumberOfClasses": 0, "NumberOfMissingValues": 0, "NumberOfInstancesWithMissingValues": 0, "NumberOfNumericFeatures": 66, "NumberOfSymbolicFeatures": 1, "ClassEntropy": null, "MeanNoiseToSignalRatio": null, "Quartile2AttributeEntropy": null, "Dimensionality": 0.4110429447852761, "MeanNominalAttDistinctValues": null, "Quartile2KurtosisOfNumericAtts": -0.3515720079362685, "EquivalentNumberOfAtts": null, "MeanSkewnessOfNumericAtts": 0.5982390713397367, "Quartile2MeansOfNumericAtts": 2.199386503067485, "MajorityClassPercentage": null, "MeanStdDevOfNumericAtts": 4.50777814129948, "Quartile2MutualInformation": null, "MajorityClassSize": null, "MinAttributeEntropy": null, "Quartile2SkewnessOfNumericAtts": 0.5429587204092295, "MaxAttributeEntropy": null, "MinKurtosisOfNumericAtts": -2.0123843728133797, "PercentageOfBinaryFeatures": 0, "Quartile2StdDevOfNumericAtts": 0.5118732635333829, "MaxKurtosisOfNumericAtts": 10.025716358779952, "MinMeansOfNumericAtts": 0.1659877300613497, "PercentageOfInstancesWithMissingValues": 0, "Quartile3AttributeEntropy": null, "MaxMeansOfNumericAtts": 105.3696625766871, "MinMutualInformation": null, "PercentageOfMissingValues": 0, "Quartile3KurtosisOfNumericAtts": 2.563909995750655, "MaxMutualInformation": null, "MinNominalAttDistinctValues": null, "PercentageOfNumericFeatures": 98.50746268656717, "Quartile3MeansOfNumericAtts": 4.682552147239264, "MaxNominalAttDistinctValues": null, "MinSkewnessOfNumericAtts": -0.5906136716249779, "PercentageOfSymbolicFeatures": 1.4925373134328357, "Quartile3MutualInformation": null, "MaxSkewnessOfNumericAtts": 2.771000767509239, "MinStdDevOfNumericAtts": 0.05948912740052601, "Quartile1AttributeEntropy": null, "Quartile3SkewnessOfNumericAtts": 1.1375635565809659, "MaxStdDevOfNumericAtts": 178.07291379408053, "MinorityClassPercentage": null, "Quartile1KurtosisOfNumericAtts": -1.227842795533797, "Quartile3StdDevOfNumericAtts": 0.9528506968726708, "MeanAttributeEntropy": null, "MinorityClassSize": null, "Quartile1MeansOfNumericAtts": 0.9524539877300613, "StdvNominalAttDistinctValues": null, "MeanKurtosisOfNumericAtts": 0.9953053156714076, "NumberOfBinaryFeatures": 0, "Quartile1MutualInformation": null, "MeanMeansOfNumericAtts": 7.151025144078824, "Quartile1SkewnessOfNumericAtts": 0.07015429047383323, "AutoCorrelation": 0.2798271604938268, "MeanMutualInformation": null, "Quartile1StdDevOfNumericAtts": 0.220161797770224 }, "tags": [ { "tag": "MetaQSAR", "uploader": "62" }, { "tag": "study_13", "uploader": "62" } ], "features": [ { "name": "pXC50", "index": "66", "type": "numeric", "distinct": "149", "missing": "0", "target": "1", "min": "4", "max": "10", "mean": "7", "stdev": "1" }, { "name": "molecule_id", "index": "0", "type": "nominal", "distinct": "163", "missing": "0", "identifier": "1", "distr": [] }, { "name": "SpMax4_Bh.s.", "index": "1", "type": "numeric", "distinct": "77", "missing": "0", "min": "4", "max": "7", "mean": "5", "stdev": "1" }, { "name": "SaaaC", "index": "2", "type": "numeric", "distinct": "76", "missing": "0", "min": "0", "max": "9", "mean": "2", "stdev": "2" }, { "name": "C.029", "index": "3", "type": "numeric", "distinct": "4", "missing": "0", "min": "0", "max": "3", "mean": "1", "stdev": "1" }, { "name": "CATS2D_02_DA", "index": "4", "type": "numeric", "distinct": "7", "missing": "0", "min": "0", "max": "7", "mean": "3", "stdev": "2" }, { "name": "CATS2D_04_DL", "index": "5", "type": "numeric", "distinct": "11", "missing": "0", "min": "0", "max": "13", "mean": "2", "stdev": "2" }, { "name": "P_VSA_e_3", "index": "6", "type": "numeric", "distinct": "43", "missing": "0", "min": "21", "max": "239", "mean": "93", "stdev": "35" }, { "name": "P_VSA_i_4", "index": "7", "type": "numeric", "distinct": "50", "missing": "0", "min": "21", "max": "239", "mean": "105", "stdev": "41" }, { "name": "PCD", "index": "8", "type": "numeric", "distinct": "128", "missing": "0", "min": "1", "max": "9", "mean": "3", "stdev": "2" }, { "name": "SpMax3_Bh.s.", "index": "9", "type": "numeric", "distinct": "76", "missing": "0", "min": "4", "max": "8", "mean": "6", "stdev": "1" }, { "name": "CATS2D_04_AP", "index": "10", "type": "numeric", "distinct": "5", "missing": "0", "min": "0", "max": "4", "mean": "1", "stdev": "1" }, { "name": "C.041", "index": "11", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "nCONN", "index": "12", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "Eig04_EA", "index": "13", "type": "numeric", "distinct": "103", "missing": "0", "min": "2", "max": "3", "mean": "2", "stdev": "0" }, { "name": "SM12_AEA.bo.", "index": "14", "type": "numeric", "distinct": "103", "missing": "0", "min": "2", "max": "3", "mean": "2", "stdev": "0" }, { "name": "D.Dtr10", "index": "15", "type": "numeric", "distinct": "58", "missing": "0", "min": "0", "max": "881", "mean": "87", "stdev": "178" }, { "name": "NaaaC", "index": "16", "type": "numeric", "distinct": "5", "missing": "0", "min": "0", "max": "8", "mean": "2", "stdev": "2" }, { "name": "NNRS", "index": "17", "type": "numeric", "distinct": "8", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "nR10", "index": "18", "type": "numeric", "distinct": "4", "missing": "0", "min": "0", "max": "3", "mean": "1", "stdev": "1" }, { "name": "Rbrid", "index": "19", "type": "numeric", "distinct": "4", "missing": "0", "min": "1", "max": "4", "mean": "2", "stdev": "1" }, { "name": "RCI", "index": "20", "type": "numeric", "distinct": "15", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "RFD", "index": "21", "type": "numeric", "distinct": "15", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "C.034", "index": "22", "type": "numeric", "distinct": "4", "missing": "0", "min": "0", "max": "4", "mean": "1", "stdev": "1" }, { "name": "Eig01_EA.ri.", "index": "23", "type": "numeric", "distinct": "60", "missing": "0", "min": "3", "max": "4", "mean": "3", "stdev": "0" }, { "name": "SpDiam_EA.ri.", "index": "24", "type": "numeric", "distinct": "66", "missing": "0", "min": "5", "max": "6", "mean": "5", "stdev": "0" }, { "name": "SpMax_EA.ri.", "index": "25", "type": "numeric", "distinct": "60", "missing": "0", "min": "3", "max": "4", "mean": "3", "stdev": "0" }, { "name": "CATS2D_00_DD", "index": "26", "type": "numeric", "distinct": "5", "missing": "0", "min": "0", "max": "4", "mean": "1", "stdev": "1" }, { "name": "CATS2D_00_DP", "index": "27", "type": "numeric", "distinct": "5", "missing": "0", "min": "0", "max": "4", "mean": "1", "stdev": "1" }, { "name": "CATS2D_00_PP", "index": "28", "type": "numeric", "distinct": "5", "missing": "0", "min": "0", "max": "4", "mean": "1", "stdev": "1" }, { "name": "N.069", "index": "29", "type": "numeric", "distinct": "3", "missing": "0", "min": "0", "max": "2", "mean": "1", "stdev": "0" }, { "name": "NsNH2", "index": "30", "type": "numeric", "distinct": "5", "missing": "0", "min": "0", "max": "4", "mean": "1", "stdev": "1" }, { "name": "SpMin1_Bh.v.", "index": "31", "type": "numeric", "distinct": "69", "missing": "0", "min": "2", "max": "2", "mean": "2", "stdev": "0" }, { "name": "SpMin1_Bh.m.", "index": "32", "type": "numeric", "distinct": "74", "missing": "0", "min": "2", "max": "2", "mean": "2", "stdev": "0" }, { "name": "SM05_EA.bo.", "index": "33", "type": "numeric", "distinct": "89", "missing": "0", "min": "7", "max": "9", "mean": "8", "stdev": "0" }, { "name": "CATS2D_03_DP", "index": "34", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "1" }, { "name": "nImidazoles", "index": "35", "type": "numeric", "distinct": "3", "missing": "0", "min": "0", "max": "2", "mean": "1", "stdev": "1" }, { "name": "Eig03_EA.dm.", "index": "36", "type": "numeric", "distinct": "15", "missing": "0", "min": "0", "max": "2", "mean": "1", "stdev": "0" }, { "name": "Eig01_AEA.bo.", "index": "37", "type": "numeric", "distinct": "46", "missing": "0", "min": "5", "max": "5", "mean": "5", "stdev": "0" }, { "name": "Eig01_EA.bo.", "index": "38", "type": "numeric", "distinct": "35", "missing": "0", "min": "4", "max": "5", "mean": "5", "stdev": "0" }, { "name": "SM11_AEA.ri.", "index": "39", "type": "numeric", "distinct": "35", "missing": "0", "min": "4", "max": "5", "mean": "5", "stdev": "0" }, { "name": "SpDiam_EA.bo.", "index": "40", "type": "numeric", "distinct": "35", "missing": "0", "min": "7", "max": "8", "mean": "8", "stdev": "0" }, { "name": "SpMax_AEA.bo.", "index": "41", "type": "numeric", "distinct": "46", "missing": "0", "min": "5", "max": "5", "mean": "5", "stdev": "0" }, { "name": "SpMax_EA.bo.", "index": "42", "type": "numeric", "distinct": "35", "missing": "0", "min": "4", "max": "5", "mean": "5", "stdev": "0" }, { "name": "N.073", "index": "43", "type": "numeric", "distinct": "3", "missing": "0", "min": "0", "max": "2", "mean": "1", "stdev": "1" }, { "name": "NaasN", "index": "44", "type": "numeric", "distinct": "3", "missing": "0", "min": "0", "max": "2", "mean": "1", "stdev": "1" }, { "name": "CATS2D_02_AP", "index": "45", "type": "numeric", "distinct": "4", "missing": "0", "min": "0", "max": "3", "mean": "1", "stdev": "0" }, { "name": "nArNH2", "index": "46", "type": "numeric", "distinct": "3", "missing": "0", "min": "0", "max": "2", "mean": "1", "stdev": "0" }, { "name": "SpMax6_Bh.s.", "index": "47", "type": "numeric", "distinct": "118", "missing": "0", "min": "4", "max": "7", "mean": "4", "stdev": "0" }, { "name": "Eig01_AEA.dm.", "index": "48", "type": "numeric", "distinct": "62", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "SpDiam_AEA.dm.", "index": "49", "type": "numeric", "distinct": "62", "missing": "0", "min": "5", "max": "7", "mean": "6", "stdev": "0" }, { "name": "SpMax_AEA.dm.", "index": "50", "type": "numeric", "distinct": "62", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "CATS2D_03_DD", "index": "51", "type": "numeric", "distinct": "3", "missing": "0", "min": "0", "max": "2", "mean": "1", "stdev": "1" }, { "name": "SM08_EA.bo.", "index": "52", "type": "numeric", "distinct": "115", "missing": "0", "min": "12", "max": "14", "mean": "13", "stdev": "1" }, { "name": "SpMin1_Bh.e.", "index": "53", "type": "numeric", "distinct": "67", "missing": "0", "min": "2", "max": "2", "mean": "2", "stdev": "0" }, { "name": "SpMin1_Bh.i.", "index": "54", "type": "numeric", "distinct": "67", "missing": "0", "min": "2", "max": "2", "mean": "2", "stdev": "0" }, { "name": "SpMin1_Bh.p.", "index": "55", "type": "numeric", "distinct": "68", "missing": "0", "min": "2", "max": "2", "mean": "2", "stdev": "0" }, { "name": "piPC10", "index": "56", "type": "numeric", "distinct": "122", "missing": "0", "min": "5", "max": "10", "mean": "8", "stdev": "1" }, { "name": "CATS2D_04_DA", "index": "57", "type": "numeric", "distinct": "5", "missing": "0", "min": "0", "max": "4", "mean": "2", "stdev": "1" }, { "name": "Eig04_EA.ed.", "index": "58", "type": "numeric", "distinct": "107", "missing": "0", "min": "5", "max": "9", "mean": "7", "stdev": "1" }, { "name": "H.050", "index": "59", "type": "numeric", "distinct": "9", "missing": "0", "min": "0", "max": "10", "mean": "3", "stdev": "2" }, { "name": "Hy", "index": "60", "type": "numeric", "distinct": "107", "missing": "0", "min": "-1", "max": "6", "mean": "1", "stdev": "1" }, { "name": "nHDon", "index": "61", "type": "numeric", "distinct": "9", "missing": "0", "min": "0", "max": "10", "mean": "3", "stdev": "2" }, { "name": "SM13_AEA.dm.", "index": "62", "type": "numeric", "distinct": "107", "missing": "0", "min": "5", "max": "9", "mean": "7", "stdev": "1" }, { "name": "nHAcc", "index": "63", "type": "numeric", "distinct": "13", "missing": "0", "min": "2", "max": "17", "mean": "8", "stdev": "3" }, { "name": "MATS2e", "index": "64", "type": "numeric", "distinct": "114", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "Eig04_AEA.ri.", "index": "65", "type": "numeric", "distinct": "123", "missing": "0", "min": "3", "max": "4", "mean": "3", "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 }