{ "data_id": "25588", "name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741170", "exact_name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741170", "version": 7, "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: CHEMBL1741170 (TID: 103966), and it has 22 rows and 61 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 17:17:15", "update_comment": null, "last_update": "2016-07-14 17:17:15", "licence": "Public", "status": "deactivated", "error_message": null, "url": "https:\/\/www.openml.org\/data\/download\/3278683\/data_52189.arff", "default_target_attribute": "pXC50", "row_id_attribute": "molecule_id", "ignore_attribute": null, "runs": 2, "suggest": { "input": [ "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741170", "This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL1741170 (TID: 103966), and it has 22 rows and 61 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": 22, "NumberOfFeatures": 63, "NumberOfClasses": 0, "NumberOfMissingValues": 0, "NumberOfInstancesWithMissingValues": 0, "NumberOfNumericFeatures": 62, "NumberOfSymbolicFeatures": 1, "MeanAttributeEntropy": null, "MinorityClassSize": null, "Quartile1MeansOfNumericAtts": 0.8926136363636363, "StdvNominalAttDistinctValues": null, "MeanKurtosisOfNumericAtts": 1.24220116476875, "NumberOfBinaryFeatures": 0, "Quartile1MutualInformation": null, "MeanMeansOfNumericAtts": 5.419735337243402, "Quartile1SkewnessOfNumericAtts": -0.06233104215775327, "MeanMutualInformation": null, "Quartile1StdDevOfNumericAtts": 0.14269523862868844, "AutoCorrelation": 0.4336190476190477, "MeanNoiseToSignalRatio": null, "Quartile2AttributeEntropy": null, "ClassEntropy": null, "MeanNominalAttDistinctValues": null, "Quartile2KurtosisOfNumericAtts": 0.2668570671236965, "Dimensionality": 2.8636363636363638, "MeanSkewnessOfNumericAtts": 0.4093672466274703, "Quartile2MeansOfNumericAtts": 3.6344545454545454, "EquivalentNumberOfAtts": null, "MeanStdDevOfNumericAtts": 0.6510091588768409, "Quartile2MutualInformation": null, "MajorityClassPercentage": null, "MinAttributeEntropy": null, "Quartile2SkewnessOfNumericAtts": 0.3737738177393256, "MajorityClassSize": null, "MinKurtosisOfNumericAtts": -1.521607992407007, "PercentageOfBinaryFeatures": 0, "Quartile2StdDevOfNumericAtts": 0.2239412532993018, "MaxAttributeEntropy": null, "MaxKurtosisOfNumericAtts": 16.175517861941827, "MinMeansOfNumericAtts": -0.11209090909090909, "PercentageOfInstancesWithMissingValues": 0, "Quartile3AttributeEntropy": null, "MaxMeansOfNumericAtts": 79.20309090909092, "MinMutualInformation": null, "PercentageOfMissingValues": 0, "Quartile3KurtosisOfNumericAtts": 1.1092071022535237, "MaxMutualInformation": null, "MinNominalAttDistinctValues": null, "PercentageOfNumericFeatures": 98.4126984126984, "Quartile3MeansOfNumericAtts": 4.937840909090909, "MaxNominalAttDistinctValues": null, "MinSkewnessOfNumericAtts": -1.5675760974822515, "PercentageOfSymbolicFeatures": 1.5873015873015872, "Quartile3MutualInformation": null, "MaxSkewnessOfNumericAtts": 3.7526047205954076, "MinStdDevOfNumericAtts": 0.01678434644882802, "Quartile1AttributeEntropy": null, "Quartile3SkewnessOfNumericAtts": 0.83916870580571, "MaxStdDevOfNumericAtts": 11.891871717426275, "MinorityClassPercentage": null, "Quartile1KurtosisOfNumericAtts": -0.2505296262203377, "Quartile3StdDevOfNumericAtts": 0.37838617288376897 }, "tags": [ { "tag": "MetaQSAR", "uploader": "62" }, { "tag": "study_13", "uploader": "62" } ], "features": [ { "name": "pXC50", "index": "62", "type": "numeric", "distinct": "21", "missing": "0", "target": "1", "min": "4", "max": "6", "mean": "5", "stdev": "1" }, { "name": "molecule_id", "index": "0", "type": "nominal", "distinct": "22", "missing": "0", "identifier": "1", "distr": [] }, { "name": "BIC5", "index": "1", "type": "numeric", "distinct": "16", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "SpMin1_Bh.s.", "index": "2", "type": "numeric", "distinct": "17", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "MAXDN", "index": "3", "type": "numeric", "distinct": "21", "missing": "0", "min": "2", "max": "6", "mean": "2", "stdev": "1" }, { "name": "CIC4", "index": "4", "type": "numeric", "distinct": "19", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "BIC4", "index": "5", "type": "numeric", "distinct": "17", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "ATSC4e", "index": "6", "type": "numeric", "distinct": "22", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "MATS7v", "index": "7", "type": "numeric", "distinct": "21", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "MATS8v", "index": "8", "type": "numeric", "distinct": "22", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "Eig01_AEA.bo.", "index": "9", "type": "numeric", "distinct": "19", "missing": "0", "min": "4", "max": "5", "mean": "4", "stdev": "0" }, { "name": "Eig01_EA.bo.", "index": "10", "type": "numeric", "distinct": "20", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "PW4", "index": "11", "type": "numeric", "distinct": "18", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "SM11_AEA.ri.", "index": "12", "type": "numeric", "distinct": "20", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "SpMax_AEA.bo.", "index": "13", "type": "numeric", "distinct": "19", "missing": "0", "min": "4", "max": "5", "mean": "4", "stdev": "0" }, { "name": "SpMax_EA.bo.", "index": "14", "type": "numeric", "distinct": "20", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "X3A", "index": "15", "type": "numeric", "distinct": "15", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "CIC5", "index": "16", "type": "numeric", "distinct": "18", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "GATS2v", "index": "17", "type": "numeric", "distinct": "20", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "MATS1s", "index": "18", "type": "numeric", "distinct": "19", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "SIC4", "index": "19", "type": "numeric", "distinct": "19", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "SIC5", "index": "20", "type": "numeric", "distinct": "17", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "SM11_EA.bo.", "index": "21", "type": "numeric", "distinct": "20", "missing": "0", "min": "14", "max": "17", "mean": "16", "stdev": "1" }, { "name": "SM13_EA.bo.", "index": "22", "type": "numeric", "distinct": "20", "missing": "0", "min": "16", "max": "20", "mean": "18", "stdev": "1" }, { "name": "SM14_EA.bo.", "index": "23", "type": "numeric", "distinct": "20", "missing": "0", "min": "18", "max": "22", "mean": "20", "stdev": "1" }, { "name": "SM15_EA.bo.", "index": "24", "type": "numeric", "distinct": "20", "missing": "0", "min": "19", "max": "23", "mean": "21", "stdev": "1" }, { "name": "GATS2s", "index": "25", "type": "numeric", "distinct": "22", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "piPC08", "index": "26", "type": "numeric", "distinct": "19", "missing": "0", "min": "5", "max": "7", "mean": "6", "stdev": "1" }, { "name": "SpDiam_EA.bo.", "index": "27", "type": "numeric", "distinct": "20", "missing": "0", "min": "6", "max": "8", "mean": "7", "stdev": "0" }, { "name": "SpMaxA_EA.ed.", "index": "28", "type": "numeric", "distinct": "19", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "ATSC3p", "index": "29", "type": "numeric", "distinct": "21", "missing": "0", "min": "3", "max": "11", "mean": "6", "stdev": "2" }, { "name": "ATSC4v", "index": "30", "type": "numeric", "distinct": "22", "missing": "0", "min": "4", "max": "19", "mean": "7", "stdev": "3" }, { "name": "ATSC5e", "index": "31", "type": "numeric", "distinct": "21", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "MATS2e", "index": "32", "type": "numeric", "distinct": "20", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "SpMin4_Bh.e.", "index": "33", "type": "numeric", "distinct": "21", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "AAC", "index": "34", "type": "numeric", "distinct": "18", "missing": "0", "min": "1", "max": "2", "mean": "2", "stdev": "0" }, { "name": "AECC", "index": "35", "type": "numeric", "distinct": "20", "missing": "0", "min": "6", "max": "11", "mean": "9", "stdev": "2" }, { "name": "ALOGP", "index": "36", "type": "numeric", "distinct": "20", "missing": "0", "min": "2", "max": "4", "mean": "3", "stdev": "1" }, { "name": "ALOGP2", "index": "37", "type": "numeric", "distinct": "20", "missing": "0", "min": "5", "max": "19", "mean": "11", "stdev": "4" }, { "name": "AMR", "index": "38", "type": "numeric", "distinct": "20", "missing": "0", "min": "60", "max": "108", "mean": "79", "stdev": "12" }, { "name": "AMW", "index": "39", "type": "numeric", "distinct": "20", "missing": "0", "min": "6", "max": "14", "mean": "9", "stdev": "2" }, { "name": "ARR", "index": "40", "type": "numeric", "distinct": "13", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "ATS1e", "index": "41", "type": "numeric", "distinct": "19", "missing": "0", "min": "3", "max": "4", "mean": "4", "stdev": "0" }, { "name": "ATS1i", "index": "42", "type": "numeric", "distinct": "19", "missing": "0", "min": "3", "max": "4", "mean": "4", "stdev": "0" }, { "name": "ATS1m", "index": "43", "type": "numeric", "distinct": "20", "missing": "0", "min": "3", "max": "4", "mean": "3", "stdev": "0" }, { "name": "ATS1p", "index": "44", "type": "numeric", "distinct": "20", "missing": "0", "min": "3", "max": "4", "mean": "3", "stdev": "0" }, { "name": "ATS1s", "index": "45", "type": "numeric", "distinct": "20", "missing": "0", "min": "5", "max": "5", "mean": "5", "stdev": "0" }, { "name": "ATS1v", "index": "46", "type": "numeric", "distinct": "19", "missing": "0", "min": "3", "max": "4", "mean": "3", "stdev": "0" }, { "name": "ATS2e", "index": "47", "type": "numeric", "distinct": "19", "missing": "0", "min": "4", "max": "4", "mean": "4", "stdev": "0" }, { "name": "ATS2i", "index": "48", "type": "numeric", "distinct": "20", "missing": "0", "min": "4", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS2m", "index": "49", "type": "numeric", "distinct": "20", "missing": "0", "min": "3", "max": "4", "mean": "4", "stdev": "0" }, { "name": "ATS2p", "index": "50", "type": "numeric", "distinct": "20", "missing": "0", "min": "3", "max": "4", "mean": "4", "stdev": "0" }, { "name": "ATS2s", "index": "51", "type": "numeric", "distinct": "22", "missing": "0", "min": "5", "max": "6", "mean": "5", "stdev": "0" }, { "name": "ATS2v", "index": "52", "type": "numeric", "distinct": "19", "missing": "0", "min": "3", "max": "4", "mean": "3", "stdev": "0" }, { "name": "ATS3e", "index": "53", "type": "numeric", "distinct": "21", "missing": "0", "min": "4", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS3i", "index": "54", "type": "numeric", "distinct": "20", "missing": "0", "min": "4", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS3m", "index": "55", "type": "numeric", "distinct": "21", "missing": "0", "min": "3", "max": "4", "mean": "4", "stdev": "0" }, { "name": "ATS3p", "index": "56", "type": "numeric", "distinct": "20", "missing": "0", "min": "3", "max": "4", "mean": "4", "stdev": "0" }, { "name": "ATS3s", "index": "57", "type": "numeric", "distinct": "22", "missing": "0", "min": "5", "max": "6", "mean": "6", "stdev": "0" }, { "name": "ATS3v", "index": "58", "type": "numeric", "distinct": "21", "missing": "0", "min": "3", "max": "4", "mean": "4", "stdev": "0" }, { "name": "ATS4e", "index": "59", "type": "numeric", "distinct": "21", "missing": "0", "min": "4", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS4i", "index": "60", "type": "numeric", "distinct": "21", "missing": "0", "min": "4", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS4m", "index": "61", "type": "numeric", "distinct": "22", "missing": "0", "min": "3", "max": "5", "mean": "4", "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 }