{ "data_id": "6397", "name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4080", "exact_name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4080", "version": 1, "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: CHEMBL4080 (TID: CHEMBL4080), and it has 262 rows and 43 features (including IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings (with imputation of missing values if they exist).", "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": "2016-04-04 17:39:51", "update_comment": null, "last_update": "2016-04-04 17:39:51", "licence": "Public", "status": "deactivated", "error_message": null, "url": "https:\/\/www.openml.org\/data\/download\/1859522\/data_35243.arff", "default_target_attribute": "pXC50", "row_id_attribute": "molecule_id", "ignore_attribute": null, "runs": 0, "suggest": { "input": [ "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4080", "This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL4080 (TID: CHEMBL4080), and it has 262 rows and 43 features (including IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings (with imputation of missing values if they exist). " ], "weight": 5 }, "qualities": { "NumberOfInstances": 262, "NumberOfFeatures": 45, "NumberOfClasses": 0, "NumberOfMissingValues": 0, "NumberOfInstancesWithMissingValues": 0, "NumberOfNumericFeatures": 44, "NumberOfSymbolicFeatures": 1, "Quartile1SkewnessOfNumericAtts": 0.6106240909835884, "MeanMeansOfNumericAtts": 26.509609385843167, "Quartile1StdDevOfNumericAtts": 0.20208815416084033, "AutoCorrelation": 0.24047509578544088, "MeanMutualInformation": null, "Quartile2AttributeEntropy": null, "ClassEntropy": null, "MeanNoiseToSignalRatio": null, "Quartile2KurtosisOfNumericAtts": 22.444609843673767, "Dimensionality": 0.1717557251908397, "MeanNominalAttDistinctValues": null, "Quartile2MeansOfNumericAtts": 6.715402671755726, "EquivalentNumberOfAtts": null, "MeanSkewnessOfNumericAtts": 3.4130846675748656, "Quartile2MutualInformation": null, "MajorityClassPercentage": null, "MeanStdDevOfNumericAtts": 13.048059784662014, "Quartile2SkewnessOfNumericAtts": 4.010789059816042, "MajorityClassSize": null, "MinAttributeEntropy": null, "PercentageOfBinaryFeatures": 0, "Quartile2StdDevOfNumericAtts": 2.9307204123698956, "MaxAttributeEntropy": null, "MinKurtosisOfNumericAtts": -0.736190759663792, "PercentageOfInstancesWithMissingValues": 0, "Quartile3AttributeEntropy": null, "MaxKurtosisOfNumericAtts": 52.298489070576096, "MinMeansOfNumericAtts": 0, "PercentageOfMissingValues": 0, "Quartile3KurtosisOfNumericAtts": 48.515012568649524, "MaxMeansOfNumericAtts": 457.61946564885494, "MinMutualInformation": null, "PercentageOfNumericFeatures": 97.77777777777777, "Quartile3MeansOfNumericAtts": 35.10973282442748, "MaxMutualInformation": null, "MinNominalAttDistinctValues": null, "PercentageOfSymbolicFeatures": 2.2222222222222223, "Quartile3MutualInformation": null, "MaxNominalAttDistinctValues": null, "MinSkewnessOfNumericAtts": -0.8698692419463021, "Quartile1AttributeEntropy": null, "Quartile3SkewnessOfNumericAtts": 6.184609830091306, "MaxSkewnessOfNumericAtts": 6.485039417052127, "MinStdDevOfNumericAtts": 0, "Quartile1KurtosisOfNumericAtts": 0.1890683431453125, "Quartile3StdDevOfNumericAtts": 15.220959743567024, "MaxStdDevOfNumericAtts": 237.27765491090793, "MinorityClassPercentage": null, "MinorityClassSize": null, "Quartile1MeansOfNumericAtts": 0.640131679389313, "StdvNominalAttDistinctValues": null, "MeanAttributeEntropy": null, "NumberOfBinaryFeatures": 0, "Quartile1MutualInformation": null, "MeanKurtosisOfNumericAtts": 23.6314322312827 }, "tags": [ { "tag": "MetaQSAR", "uploader": "62" } ], "features": [ { "name": "pXC50", "index": "44", "type": "numeric", "distinct": "193", "missing": "0", "target": "1", "min": "4", "max": "10", "mean": "6", "stdev": "1" }, { "name": "molecule_id", "index": "0", "type": "nominal", "distinct": "262", "missing": "0", "identifier": "1", "distr": [] }, { "name": "AMW", "index": "1", "type": "numeric", "distinct": "185", "missing": "0", "min": "6", "max": "11", "mean": "8", "stdev": "1" }, { "name": "C.", "index": "2", "type": "numeric", "distinct": "86", "missing": "0", "min": "30", "max": "50", "mean": "41", "stdev": "4" }, { "name": "H.", "index": "3", "type": "numeric", "distinct": "108", "missing": "0", "min": "29", "max": "57", "mean": "46", "stdev": "6" }, { "name": "Me", "index": "4", "type": "numeric", "distinct": "66", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "Mi", "index": "5", "type": "numeric", "distinct": "50", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "Mp", "index": "6", "type": "numeric", "distinct": "83", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "Mv", "index": "7", "type": "numeric", "distinct": "101", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "MW", "index": "8", "type": "numeric", "distinct": "197", "missing": "0", "min": "271", "max": "2860", "mean": "458", "stdev": "237" }, { "name": "N.", "index": "9", "type": "numeric", "distinct": "73", "missing": "0", "min": "3", "max": "15", "mean": "7", "stdev": "3" }, { "name": "nAB", "index": "10", "type": "numeric", "distinct": "14", "missing": "0", "min": "6", "max": "27", "mean": "17", "stdev": "5" }, { "name": "nAT", "index": "11", "type": "numeric", "distinct": "55", "missing": "0", "min": "32", "max": "405", "mean": "61", "stdev": "34" }, { "name": "nB", "index": "12", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "nBM", "index": "13", "type": "numeric", "distinct": "24", "missing": "0", "min": "9", "max": "55", "mean": "19", "stdev": "6" }, { "name": "nBO", "index": "14", "type": "numeric", "distinct": "35", "missing": "0", "min": "21", "max": "208", "mean": "36", "stdev": "17" }, { "name": "nBR", "index": "15", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "nBT", "index": "16", "type": "numeric", "distinct": "56", "missing": "0", "min": "34", "max": "412", "mean": "64", "stdev": "34" }, { "name": "nC", "index": "17", "type": "numeric", "distinct": "29", "missing": "0", "min": "14", "max": "130", "mean": "25", "stdev": "11" }, { "name": "nCL", "index": "18", "type": "numeric", "distinct": "3", "missing": "0", "min": "0", "max": "2", "mean": "0", "stdev": "0" }, { "name": "nCsp", "index": "19", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "nCsp2", "index": "20", "type": "numeric", "distinct": "27", "missing": "0", "min": "6", "max": "49", "mean": "16", "stdev": "6" }, { "name": "nCsp3", "index": "21", "type": "numeric", "distinct": "22", "missing": "0", "min": "2", "max": "81", "mean": "9", "stdev": "7" }, { "name": "nDB", "index": "22", "type": "numeric", "distinct": "10", "missing": "0", "min": "0", "max": "29", "mean": "2", "stdev": "3" }, { "name": "nF", "index": "23", "type": "numeric", "distinct": "7", "missing": "0", "min": "0", "max": "6", "mean": "1", "stdev": "2" }, { "name": "nH", "index": "24", "type": "numeric", "distinct": "36", "missing": "0", "min": "10", "max": "204", "mean": "28", "stdev": "17" }, { "name": "nHet", "index": "25", "type": "numeric", "distinct": "23", "missing": "0", "min": "3", "max": "71", "mean": "8", "stdev": "7" }, { "name": "nHM", "index": "26", "type": "numeric", "distinct": "3", "missing": "0", "min": "0", "max": "2", "mean": "1", "stdev": "1" }, { "name": "nI", "index": "27", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "nN", "index": "28", "type": "numeric", "distinct": "13", "missing": "0", "min": "1", "max": "38", "mean": "4", "stdev": "4" }, { "name": "nO", "index": "29", "type": "numeric", "distinct": "11", "missing": "0", "min": "0", "max": "31", "mean": "2", "stdev": "3" }, { "name": "nP", "index": "30", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "nS", "index": "31", "type": "numeric", "distinct": "3", "missing": "0", "min": "0", "max": "2", "mean": "0", "stdev": "1" }, { "name": "nSK", "index": "32", "type": "numeric", "distinct": "34", "missing": "0", "min": "19", "max": "201", "mean": "33", "stdev": "17" }, { "name": "nTB", "index": "33", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "nX", "index": "34", "type": "numeric", "distinct": "7", "missing": "0", "min": "0", "max": "6", "mean": "1", "stdev": "2" }, { "name": "O.", "index": "35", "type": "numeric", "distinct": "64", "missing": "0", "min": "0", "max": "11", "mean": "4", "stdev": "3" }, { "name": "RBF", "index": "36", "type": "numeric", "distinct": "95", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "RBN", "index": "37", "type": "numeric", "distinct": "20", "missing": "0", "min": "1", "max": "85", "mean": "8", "stdev": "9" }, { "name": "SCBO", "index": "38", "type": "numeric", "distinct": "65", "missing": "0", "min": "28", "max": "250", "mean": "46", "stdev": "21" }, { "name": "Se", "index": "39", "type": "numeric", "distinct": "199", "missing": "0", "min": "32", "max": "410", "mean": "62", "stdev": "34" }, { "name": "Si", "index": "40", "type": "numeric", "distinct": "198", "missing": "0", "min": "36", "max": "465", "mean": "69", "stdev": "39" }, { "name": "Sp", "index": "41", "type": "numeric", "distinct": "193", "missing": "0", "min": "23", "max": "249", "mean": "40", "stdev": "20" }, { "name": "Sv", "index": "42", "type": "numeric", "distinct": "198", "missing": "0", "min": "22", "max": "237", "mean": "38", "stdev": "20" }, { "name": "X.", "index": "43", "type": "numeric", "distinct": "43", "missing": "0", "min": "0", "max": "13", "mean": "2", "stdev": "3" } ], "nr_of_issues": 0, "nr_of_downvotes": 0, "nr_of_likes": 0, "nr_of_downloads": 0, "total_downloads": 0, "reach": 0, "reuse": 3, "impact_of_reuse": 0, "reach_of_reuse": 0, "impact": 3 }