DEVELOPMENT... { "data_id": "29769", "name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3199", "exact_name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3199", "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: CHEMBL3199 (TID: 10667), and it has 894 rows and 68 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": "unknown", "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 03:19:47", "update_comment": null, "last_update": "2016-07-15 03:19:47", "licence": "Public", "status": "deactivated", "error_message": null, "url": "https:\/\/www.openml.org\/data\/download\/3401673\/data_53334.arff", "default_target_attribute": "pXC50", "row_id_attribute": "molecule_id", "ignore_attribute": null, "runs": 2, "suggest": { "input": [ "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3199", "This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL3199 (TID: 10667), and it has 894 rows and 68 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": 894, "NumberOfFeatures": 70, "NumberOfClasses": 0, "NumberOfMissingValues": 0, "NumberOfInstancesWithMissingValues": 0, "NumberOfNumericFeatures": 69, "NumberOfSymbolicFeatures": 1, "Quartile1MutualInformation": null, "PercentageOfBinaryFeatures": 0, "PercentageOfInstancesWithMissingValues": 0, "PercentageOfMissingValues": 0, "PercentageOfNumericFeatures": 98.57142857142858, "PercentageOfSymbolicFeatures": 1.4285714285714286, "Quartile1AttributeEntropy": null, "Quartile1KurtosisOfNumericAtts": 1.1639561123157227, "Quartile1MeansOfNumericAtts": 0.45029642058165553, "StdvNominalAttDistinctValues": null, "Quartile1SkewnessOfNumericAtts": 0.10416274841731381, "Quartile1StdDevOfNumericAtts": 0.2838936022696757, "Quartile2AttributeEntropy": null, "Quartile2KurtosisOfNumericAtts": 1.6299711791685736, "Quartile2MeansOfNumericAtts": 4.984187919463087, "Quartile2MutualInformation": null, "Quartile2SkewnessOfNumericAtts": 1.0452812639537168, "Quartile2StdDevOfNumericAtts": 0.8892547588989049, "Quartile3AttributeEntropy": null, "Quartile3KurtosisOfNumericAtts": 4.353066473558167, "Quartile3MeansOfNumericAtts": 32.43548657718121, "Quartile3MutualInformation": null, "Quartile3SkewnessOfNumericAtts": 1.5255172974430629, "Quartile3StdDevOfNumericAtts": 15.554887782337655, "AutoCorrelation": -0.054947368421052356, "MeanMeansOfNumericAtts": 67.91090736958145, "ClassEntropy": null, "Dimensionality": 0.07829977628635347, "EquivalentNumberOfAtts": null, "MajorityClassPercentage": null, "MajorityClassSize": null, "MaxAttributeEntropy": null, "MaxKurtosisOfNumericAtts": 41.221992827963774, "MaxMeansOfNumericAtts": 1710.6241610738266, "MaxMutualInformation": null, "MaxNominalAttDistinctValues": null, "MaxSkewnessOfNumericAtts": 5.643335988744422, "MaxStdDevOfNumericAtts": 1630.363291125792, "MeanAttributeEntropy": null, "MeanKurtosisOfNumericAtts": 3.6112224628817393, "NumberOfBinaryFeatures": 0, "MeanMutualInformation": null, "MeanNoiseToSignalRatio": null, "MeanNominalAttDistinctValues": null, "MeanSkewnessOfNumericAtts": 1.071180567524331, "MeanStdDevOfNumericAtts": 39.50889973690743, "MinAttributeEntropy": null, "MinKurtosisOfNumericAtts": -0.8579965386521335, "MinMeansOfNumericAtts": -0.12140492170022377, "MinMutualInformation": null, "MinNominalAttDistinctValues": null, "MinSkewnessOfNumericAtts": -2.0432928481609838, "MinStdDevOfNumericAtts": 0.0020366585217627296, "MinorityClassPercentage": null, "MinorityClassSize": null }, "tags": [ { "tag": "MetaQSAR", "uploader": "62" }, { "tag": "study_13", "uploader": "62" } ], "features": [ { "name": "pXC50", "index": "69", "type": "numeric", "distinct": "624", "missing": "0", "target": "1", "min": "4", "max": "10", "mean": "6", "stdev": "1" }, { "name": "AMR", "index": "51", "type": "numeric", "distinct": "721", "missing": "0", "min": "38", "max": "256", "mean": "118", "stdev": "36" }, { "name": "UNIP", "index": "36", "type": "numeric", "distinct": "259", "missing": "0", "min": "18", "max": "647", "mean": "141", "stdev": "91" }, { "name": "SpMin7_Bh.i.", "index": "50", "type": "numeric", "distinct": "412", "missing": "0", "min": "0", "max": "2", "mean": "1", "stdev": "0" }, { "name": "nArNHO", "index": "49", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "CATS2D_09_AN", "index": "48", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "CATS2D_08_AN", "index": "47", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "CATS2D_07_AN", "index": "46", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "2", "mean": "0", "stdev": "0" }, { "name": "CATS2D_05_AN", "index": "45", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "SpMin7_Bh.p.", "index": "44", "type": "numeric", "distinct": "437", "missing": "0", "min": "0", "max": "2", "mean": "1", "stdev": "0" }, { "name": "Eta_betaS", "index": "43", "type": "numeric", "distinct": "112", "missing": "0", "min": "6", "max": "40", "mean": "18", "stdev": "6" }, { "name": "SpMin6_Bh.e.", "index": "42", "type": "numeric", "distinct": "432", "missing": "0", "min": "0", "max": "2", "mean": "1", "stdev": "0" }, { "name": "X0sol", "index": "41", "type": "numeric", "distinct": "398", "missing": "0", "min": "8", "max": "43", "mean": "20", "stdev": "6" }, { "name": "CATS2D_08_DA", "index": "40", "type": "numeric", "distinct": "5", "missing": "0", "min": "0", "max": "4", "mean": "0", "stdev": "1" }, { "name": "Si", "index": "39", "type": "numeric", "distinct": "580", "missing": "0", "min": "19", "max": "156", "mean": "65", "stdev": "23" }, { "name": "SpMin7_Bh.v.", "index": "38", "type": "numeric", "distinct": "433", "missing": "0", "min": "0", "max": "2", "mean": "1", "stdev": "0" }, { "name": "ATS1e", "index": "37", "type": "numeric", "distinct": "485", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "SpMin6_Bh.i.", "index": "35", "type": "numeric", "distinct": "461", "missing": "0", "min": "0", "max": "2", "mean": "1", "stdev": "0" }, { "name": "Eig09_EA.ed.", "index": "60", "type": "numeric", "distinct": "457", "missing": "0", "min": "-5", "max": "7", "mean": "3", "stdev": "2" }, { "name": "IDM", "index": "68", "type": "numeric", "distinct": "589", "missing": "0", "min": "5", "max": "11", "mean": "8", "stdev": "1" }, { "name": "ATS1i", "index": "67", "type": "numeric", "distinct": "483", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ON0", "index": "66", "type": "numeric", "distinct": "196", "missing": "0", "min": "6", "max": "32", "mean": "15", "stdev": "4" }, { "name": "X2v", "index": "65", "type": "numeric", "distinct": "779", "missing": "0", "min": "2", "max": "21", "mean": "8", "stdev": "3" }, { "name": "NaasN", "index": "64", "type": "numeric", "distinct": "3", "missing": "0", "min": "0", "max": "2", "mean": "0", "stdev": "0" }, { "name": "ATS2e", "index": "63", "type": "numeric", "distinct": "514", "missing": "0", "min": "3", "max": "6", "mean": "5", "stdev": "0" }, { "name": "nBT", "index": "62", "type": "numeric", "distinct": "104", "missing": "0", "min": "17", "max": "145", "mean": "61", "stdev": "21" }, { "name": "SM04_AEA.ri.", "index": "61", "type": "numeric", "distinct": "457", "missing": "0", "min": "-5", "max": "7", "mean": "3", "stdev": "2" }, { "name": "Eta_C", "index": "52", "type": "numeric", "distinct": "838", "missing": "0", "min": "4", "max": "102", "mean": "29", "stdev": "16" }, { "name": "Psi_e_0", "index": "59", "type": "numeric", "distinct": "749", "missing": "0", "min": "4", "max": "23", "mean": "11", "stdev": "3" }, { "name": "SpMaxA_EA.bo.", "index": "58", "type": "numeric", "distinct": "170", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "ATS1s", "index": "57", "type": "numeric", "distinct": "504", "missing": "0", "min": "4", "max": "6", "mean": "5", "stdev": "0" }, { "name": "ATSC1p", "index": "56", "type": "numeric", "distinct": "602", "missing": "0", "min": "1", "max": "14", "mean": "6", "stdev": "2" }, { "name": "Dz", "index": "55", "type": "numeric", "distinct": "205", "missing": "0", "min": "23", "max": "131", "mean": "62", "stdev": "19" }, { "name": "ATS4e", "index": "54", "type": "numeric", "distinct": "595", "missing": "0", "min": "3", "max": "6", "mean": "5", "stdev": "0" }, { "name": "CENT", "index": "53", "type": "numeric", "distinct": "594", "missing": "0", "min": "60", "max": "10784", "mean": "1711", "stdev": "1630" }, { "name": "ATS5e", "index": "9", "type": "numeric", "distinct": "631", "missing": "0", "min": "3", "max": "6", "mean": "5", "stdev": "0" }, { "name": "Eig15_EA", "index": "17", "type": "numeric", "distinct": "506", "missing": "0", "min": "-2", "max": "2", "mean": "0", "stdev": "1" }, { "name": "GGI1", "index": "16", "type": "numeric", "distinct": "25", "missing": "0", "min": "1", "max": "14", "mean": "5", "stdev": "2" }, { "name": "Eig15_AEA.ri.", "index": "15", "type": "numeric", "distinct": "617", "missing": "0", "min": "-1", "max": "3", "mean": "1", "stdev": "1" }, { "name": "Eta_FL", "index": "14", "type": "numeric", "distinct": "544", "missing": "0", "min": "1", "max": "15", "mean": "6", "stdev": "2" }, { "name": "ATSC6e", "index": "13", "type": "numeric", "distinct": "522", "missing": "0", "min": "0", "max": "2", "mean": "0", "stdev": "0" }, { "name": "Psi_i_t", "index": "12", "type": "numeric", "distinct": "17", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "ATSC6m", "index": "11", "type": "numeric", "distinct": "833", "missing": "0", "min": "2", "max": "120", "mean": "36", "stdev": "20" }, { "name": "GGI10", "index": "10", "type": "numeric", "distinct": "163", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "SM09_AEA.dm.", "index": "18", "type": "numeric", "distinct": "506", "missing": "0", "min": "-2", "max": "2", "mean": "0", "stdev": "1" }, { "name": "ATSC2e", "index": "8", "type": "numeric", "distinct": "379", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "DBI", "index": "7", "type": "numeric", "distinct": "70", "missing": "0", "min": "1", "max": "6", "mean": "3", "stdev": "1" }, { "name": "Chi0_EA.dm.", "index": "6", "type": "numeric", "distinct": "484", "missing": "0", "min": "3", "max": "58", "mean": "23", "stdev": "10" }, { "name": "ATSC5p", "index": "5", "type": "numeric", "distinct": "817", "missing": "0", "min": "1", "max": "44", "mean": "14", "stdev": "7" }, { "name": "ATSC5m", "index": "4", "type": "numeric", "distinct": "836", "missing": "0", "min": "6", "max": "120", "mean": "38", "stdev": "20" }, { "name": "SpMaxA_EA.ed.", "index": "3", "type": "numeric", "distinct": "283", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "DECC", "index": "2", "type": "numeric", "distinct": "529", "missing": "0", "min": "1", "max": "4", "mean": "2", "stdev": "1" }, { "name": "P_VSA_i_3", "index": "1", "type": "numeric", "distinct": "365", "missing": "0", "min": "71", "max": "972", "mean": "375", "stdev": "147" }, { "name": "SpMin6_Bh.p.", "index": "26", "type": "numeric", "distinct": "418", "missing": "0", "min": "0", "max": "2", "mean": "1", "stdev": "0" }, { "name": "piPC03", "index": "34", "type": "numeric", "distinct": "355", "missing": "0", "min": "3", "max": "6", "mean": "5", "stdev": "0" }, { "name": "nAT", "index": "33", "type": "numeric", "distinct": "99", "missing": "0", "min": "17", "max": "138", "mean": "58", "stdev": "20" }, { "name": "ISIZ", "index": "32", "type": "numeric", "distinct": "99", "missing": "0", "min": "69", "max": "981", "mean": "344", "stdev": "150" }, { "name": "Se", "index": "31", "type": "numeric", "distinct": "571", "missing": "0", "min": "17", "max": "136", "mean": "57", "stdev": "20" }, { "name": "Eig04_EA.dm.", "index": "30", "type": "numeric", "distinct": "55", "missing": "0", "min": "0", "max": "2", "mean": "0", "stdev": "0" }, { "name": "Eig08_AEA.dm.", "index": "29", "type": "numeric", "distinct": "538", "missing": "0", "min": "-1", "max": "3", "mean": "2", "stdev": "1" }, { "name": "TIE", "index": "28", "type": "numeric", "distinct": "840", "missing": "0", "min": "8", "max": "208", "mean": "54", "stdev": "28" }, { "name": "ATS8s", "index": "27", "type": "numeric", "distinct": "648", "missing": "0", "min": "0", "max": "7", "mean": "5", "stdev": "1" }, { "name": "molecule_id", "index": "0", "type": "nominal", "distinct": "894", "missing": "0", "identifier": "1", "distr": [] }, { "name": "Vx", "index": "25", "type": "numeric", "distinct": "569", "missing": "0", "min": "171", "max": "1158", "mean": "522", "stdev": "163" }, { "name": "VvdwMG", "index": "24", "type": "numeric", "distinct": "569", "missing": "0", "min": "74", "max": "478", "mean": "217", "stdev": "67" }, { "name": "Uindex", "index": "23", "type": "numeric", "distinct": "680", "missing": "0", "min": "15", "max": "108", "mean": "46", "stdev": "15" }, { "name": "ON0V", "index": "22", "type": "numeric", "distinct": "435", "missing": "0", "min": "3", "max": "25", "mean": "11", "stdev": "4" }, { "name": "SAtot", "index": "21", "type": "numeric", "distinct": "658", "missing": "0", "min": "184", "max": "1212", "mean": "537", "stdev": "171" }, { "name": "Hypnotic.80", "index": "20", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "GGI8", "index": "19", "type": "numeric", "distinct": "255", "missing": "0", "min": "0", "max": "1", "mean": "0", "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 }