{"id":"https://openalex.org/W2059074749","doi":"https://doi.org/10.1021/ci2003544","title":"Exploring Polypharmacology Using a ROCS-Based Target Fishing Approach","display_name":"Exploring Polypharmacology Using a ROCS-Based Target Fishing Approach","publication_year":2011,"publication_date":"2011-12-24","ids":{"openalex":"https://openalex.org/W2059074749","doi":"https://doi.org/10.1021/ci2003544","mag":"2059074749","pmid":"https://pubmed.ncbi.nlm.nih.gov/22196353"},"language":"en","primary_location":{"id":"doi:10.1021/ci2003544","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci2003544","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5051906581","display_name":"Mohamed Diwan M. AbdulHameed","orcid":"https://orcid.org/0000-0003-1483-4084"},"institutions":[{"id":"https://openalex.org/I1304082316","display_name":"United States Department of the Army","ror":"https://ror.org/035w1gb98","country_code":"US","type":"government","lineage":["https://openalex.org/I1304082316","https://openalex.org/I1330347796"]},{"id":"https://openalex.org/I2800986571","display_name":"Telemedicine & Advanced Technology Research Center","ror":"https://ror.org/014pvr265","country_code":"US","type":"other","lineage":["https://openalex.org/I106965489","https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I2800986571","https://openalex.org/I2802581893"]},{"id":"https://openalex.org/I2802581893","display_name":"United States Army Medical Research and Development Command","ror":"https://ror.org/03cd02q50","country_code":"US","type":"facility","lineage":["https://openalex.org/I106965489","https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I2802581893"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Mohamed Diwan M. AbdulHameed","raw_affiliation_strings":["Biotechnology\rHigh Performance Computing Software Applications\rInstitute, Telemedicine and Advanced Technology Research Center, U.S.\rArmy Medical Research and Materiel Command, Fort Detrick, Maryland\r21702, United States","Biotechnology High Performance Computing Software Applications Institute, Telemedicine and Advanced Technology Research Center, U.S. Army Medical Research and Materiel Command, Fort Detrick, Maryland 21702, USA. mabdulhameed@bioanalysis.org"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Biotechnology\rHigh Performance Computing Software Applications\rInstitute, Telemedicine and Advanced Technology Research Center, U.S.\rArmy Medical Research and Materiel Command, Fort Detrick, Maryland\r21702, United States","institution_ids":["https://openalex.org/I2800986571","https://openalex.org/I2802581893"]},{"raw_affiliation_string":"Biotechnology High Performance Computing Software Applications Institute, Telemedicine and Advanced Technology Research Center, U.S. Army Medical Research and Materiel Command, Fort Detrick, Maryland 21702, USA. mabdulhameed@bioanalysis.org","institution_ids":["https://openalex.org/I1304082316"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089946703","display_name":"Sidhartha Chaudhury","orcid":"https://orcid.org/0000-0001-9513-6688"},"institutions":[{"id":"https://openalex.org/I1304082316","display_name":"United States Department of the Army","ror":"https://ror.org/035w1gb98","country_code":"US","type":"government","lineage":["https://openalex.org/I1304082316","https://openalex.org/I1330347796"]},{"id":"https://openalex.org/I2800986571","display_name":"Telemedicine & Advanced Technology Research Center","ror":"https://ror.org/014pvr265","country_code":"US","type":"other","lineage":["https://openalex.org/I106965489","https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I2800986571","https://openalex.org/I2802581893"]},{"id":"https://openalex.org/I2802581893","display_name":"United States Army Medical Research and Development Command","ror":"https://ror.org/03cd02q50","country_code":"US","type":"facility","lineage":["https://openalex.org/I106965489","https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I2802581893"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Sidhartha Chaudhury","raw_affiliation_strings":["Biotechnology\rHigh Performance Computing Software Applications\rInstitute, Telemedicine and Advanced Technology Research Center, U.S.\rArmy Medical Research and Materiel Command, Fort Detrick, Maryland\r21702, United States","Biotechnology#R#High Performance Computing Software Applications#R#Institute, Telemedicine and Advanced Technology Research Center, U.S.#R#Army Medical Research and Materiel Command, Fort Detrick, Maryland#R#21702, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Biotechnology\rHigh Performance Computing Software Applications\rInstitute, Telemedicine and Advanced Technology Research Center, U.S.\rArmy Medical Research and Materiel Command, Fort Detrick, Maryland\r21702, United States","institution_ids":["https://openalex.org/I2800986571","https://openalex.org/I2802581893"]},{"raw_affiliation_string":"Biotechnology#R#High Performance Computing Software Applications#R#Institute, Telemedicine and Advanced Technology Research Center, U.S.#R#Army Medical Research and Materiel Command, Fort Detrick, Maryland#R#21702, United States","institution_ids":["https://openalex.org/I1304082316"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006322061","display_name":"Narender Singh","orcid":"https://orcid.org/0000-0002-0332-8592"},"institutions":[{"id":"https://openalex.org/I1304082316","display_name":"United States Department of the Army","ror":"https://ror.org/035w1gb98","country_code":"US","type":"government","lineage":["https://openalex.org/I1304082316","https://openalex.org/I1330347796"]},{"id":"https://openalex.org/I2800986571","display_name":"Telemedicine & Advanced Technology Research Center","ror":"https://ror.org/014pvr265","country_code":"US","type":"other","lineage":["https://openalex.org/I106965489","https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I2800986571","https://openalex.org/I2802581893"]},{"id":"https://openalex.org/I2802581893","display_name":"United States Army Medical Research and Development Command","ror":"https://ror.org/03cd02q50","country_code":"US","type":"facility","lineage":["https://openalex.org/I106965489","https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I2802581893"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Narender Singh","raw_affiliation_strings":["Biotechnology\rHigh Performance Computing Software Applications\rInstitute, Telemedicine and Advanced Technology Research Center, U.S.\rArmy Medical Research and Materiel Command, Fort Detrick, Maryland\r21702, United States","Biotechnology#R#High Performance Computing Software Applications#R#Institute, Telemedicine and Advanced Technology Research Center, U.S.#R#Army Medical Research and Materiel Command, Fort Detrick, Maryland#R#21702, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Biotechnology\rHigh Performance Computing Software Applications\rInstitute, Telemedicine and Advanced Technology Research Center, U.S.\rArmy Medical Research and Materiel Command, Fort Detrick, Maryland\r21702, United States","institution_ids":["https://openalex.org/I2800986571","https://openalex.org/I2802581893"]},{"raw_affiliation_string":"Biotechnology#R#High Performance Computing Software Applications#R#Institute, Telemedicine and Advanced Technology Research Center, U.S.#R#Army Medical Research and Materiel Command, Fort Detrick, Maryland#R#21702, United States","institution_ids":["https://openalex.org/I1304082316"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085327490","display_name":"Hongmao Sun","orcid":"https://orcid.org/0000-0003-4042-6498"},"institutions":[{"id":"https://openalex.org/I1304082316","display_name":"United States Department of the Army","ror":"https://ror.org/035w1gb98","country_code":"US","type":"government","lineage":["https://openalex.org/I1304082316","https://openalex.org/I1330347796"]},{"id":"https://openalex.org/I2800986571","display_name":"Telemedicine & Advanced Technology Research Center","ror":"https://ror.org/014pvr265","country_code":"US","type":"other","lineage":["https://openalex.org/I106965489","https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I2800986571","https://openalex.org/I2802581893"]},{"id":"https://openalex.org/I2802581893","display_name":"United States Army Medical Research and Development Command","ror":"https://ror.org/03cd02q50","country_code":"US","type":"facility","lineage":["https://openalex.org/I106965489","https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I2802581893"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Hongmao Sun","raw_affiliation_strings":["Biotechnology\rHigh Performance Computing Software Applications\rInstitute, Telemedicine and Advanced Technology Research Center, U.S.\rArmy Medical Research and Materiel Command, Fort Detrick, Maryland\r21702, United States","Biotechnology#R#High Performance Computing Software Applications#R#Institute, Telemedicine and Advanced Technology Research Center, U.S.#R#Army Medical Research and Materiel Command, Fort Detrick, Maryland#R#21702, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Biotechnology\rHigh Performance Computing Software Applications\rInstitute, Telemedicine and Advanced Technology Research Center, U.S.\rArmy Medical Research and Materiel Command, Fort Detrick, Maryland\r21702, United States","institution_ids":["https://openalex.org/I2800986571","https://openalex.org/I2802581893"]},{"raw_affiliation_string":"Biotechnology#R#High Performance Computing Software Applications#R#Institute, Telemedicine and Advanced Technology Research Center, U.S.#R#Army Medical Research and Materiel Command, Fort Detrick, Maryland#R#21702, United States","institution_ids":["https://openalex.org/I1304082316"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030271505","display_name":"Anders Wallqvist","orcid":"https://orcid.org/0000-0002-9775-7469"},"institutions":[{"id":"https://openalex.org/I1304082316","display_name":"United States Department of the Army","ror":"https://ror.org/035w1gb98","country_code":"US","type":"government","lineage":["https://openalex.org/I1304082316","https://openalex.org/I1330347796"]},{"id":"https://openalex.org/I2800986571","display_name":"Telemedicine & Advanced Technology Research Center","ror":"https://ror.org/014pvr265","country_code":"US","type":"other","lineage":["https://openalex.org/I106965489","https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I2800986571","https://openalex.org/I2802581893"]},{"id":"https://openalex.org/I2802581893","display_name":"United States Army Medical Research and Development Command","ror":"https://ror.org/03cd02q50","country_code":"US","type":"facility","lineage":["https://openalex.org/I106965489","https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I2802581893"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Anders Wallqvist","raw_affiliation_strings":["Biotechnology\rHigh Performance Computing Software Applications\rInstitute, Telemedicine and Advanced Technology Research Center, U.S.\rArmy Medical Research and Materiel Command, Fort Detrick, Maryland\r21702, United States","Biotechnology#R#High Performance Computing Software Applications#R#Institute, Telemedicine and Advanced Technology Research Center, U.S.#R#Army Medical Research and Materiel Command, Fort Detrick, Maryland#R#21702, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Biotechnology\rHigh Performance Computing Software Applications\rInstitute, Telemedicine and Advanced Technology Research Center, U.S.\rArmy Medical Research and Materiel Command, Fort Detrick, Maryland\r21702, United States","institution_ids":["https://openalex.org/I2800986571","https://openalex.org/I2802581893"]},{"raw_affiliation_string":"Biotechnology#R#High Performance Computing Software Applications#R#Institute, Telemedicine and Advanced Technology Research Center, U.S.#R#Army Medical Research and Materiel Command, Fort Detrick, Maryland#R#21702, United States","institution_ids":["https://openalex.org/I1304082316"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5070884494","display_name":"Gregory J. Tawa","orcid":"https://orcid.org/0000-0002-5573-308X"},"institutions":[{"id":"https://openalex.org/I1304082316","display_name":"United States Department of the Army","ror":"https://ror.org/035w1gb98","country_code":"US","type":"government","lineage":["https://openalex.org/I1304082316","https://openalex.org/I1330347796"]},{"id":"https://openalex.org/I2800986571","display_name":"Telemedicine & Advanced Technology Research Center","ror":"https://ror.org/014pvr265","country_code":"US","type":"other","lineage":["https://openalex.org/I106965489","https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I2800986571","https://openalex.org/I2802581893"]},{"id":"https://openalex.org/I2802581893","display_name":"United States Army Medical Research and Development Command","ror":"https://ror.org/03cd02q50","country_code":"US","type":"facility","lineage":["https://openalex.org/I106965489","https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I2802581893"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Gregory J. Tawa","raw_affiliation_strings":["Biotechnology\rHigh Performance Computing Software Applications\rInstitute, Telemedicine and Advanced Technology Research Center, U.S.\rArmy Medical Research and Materiel Command, Fort Detrick, Maryland\r21702, United States","Biotechnology#R#High Performance Computing Software Applications#R#Institute, Telemedicine and Advanced Technology Research Center, U.S.#R#Army Medical Research and Materiel Command, Fort Detrick, Maryland#R#21702, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Biotechnology\rHigh Performance Computing Software Applications\rInstitute, Telemedicine and Advanced Technology Research Center, U.S.\rArmy Medical Research and Materiel Command, Fort Detrick, Maryland\r21702, United States","institution_ids":["https://openalex.org/I2800986571","https://openalex.org/I2802581893"]},{"raw_affiliation_string":"Biotechnology#R#High Performance Computing Software Applications#R#Institute, Telemedicine and Advanced Technology Research Center, U.S.#R#Army Medical Research and Materiel Command, Fort Detrick, Maryland#R#21702, United States","institution_ids":["https://openalex.org/I1304082316"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5051906581","https://openalex.org/A5070884494"],"corresponding_institution_ids":["https://openalex.org/I1304082316","https://openalex.org/I2800986571","https://openalex.org/I2802581893"],"apc_list":null,"apc_paid":null,"fwci":5.9346,"has_fulltext":false,"cited_by_count":85,"citation_normalized_percentile":{"value":0.96796391,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":91,"max":100},"biblio":{"volume":"52","issue":"2","first_page":"492","last_page":"505"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.9850999712944031,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9585999846458435,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/drugbank","display_name":"DrugBank","score":0.7210103869438171},{"id":"https://openalex.org/keywords/chembl","display_name":"chEMBL","score":0.6655222177505493},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6529702544212341},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.6048837900161743},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.48229363560676575},{"id":"https://openalex.org/keywords/drug-repositioning","display_name":"Drug repositioning","score":0.4651656448841095},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.44694799184799194},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.40001970529556274},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3388060927391052},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.20225664973258972},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.1952773630619049},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.10145998001098633}],"concepts":[{"id":"https://openalex.org/C155261790","wikidata":"https://www.wikidata.org/wiki/Q1122544","display_name":"DrugBank","level":3,"score":0.7210103869438171},{"id":"https://openalex.org/C63222358","wikidata":"https://www.wikidata.org/wiki/Q6120337","display_name":"chEMBL","level":3,"score":0.6655222177505493},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6529702544212341},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6048837900161743},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.48229363560676575},{"id":"https://openalex.org/C103637391","wikidata":"https://www.wikidata.org/wiki/Q5308921","display_name":"Drug repositioning","level":3,"score":0.4651656448841095},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.44694799184799194},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.40001970529556274},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3388060927391052},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.20225664973258972},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.1952773630619049},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.10145998001098633},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C118552586","wikidata":"https://www.wikidata.org/wiki/Q7867","display_name":"Psychiatry","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012372","descriptor_name":"ROC Curve","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012372","descriptor_name":"ROC Curve","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012372","descriptor_name":"ROC Curve","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019540","descriptor_name":"Area Under Curve","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019540","descriptor_name":"Area Under Curve","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019540","descriptor_name":"Area Under Curve","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054730","descriptor_name":"Protein Interaction Domains and Motifs","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054730","descriptor_name":"Protein Interaction Domains and Motifs","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054730","descriptor_name":"Protein Interaction Domains and Motifs","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci2003544","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci2003544","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:22196353","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/22196353","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.651.6482","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.651.6482","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://bhsai.org/pubs/AbdulHameed_2012_Exploring_Polypharmacology_Using_a_ROCS.pdf","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.8600000143051147,"display_name":"Life below water","id":"https://metadata.un.org/sdg/14"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320306078","display_name":"U.S. Department of Defense","ror":"https://ror.org/0447fe631"},{"id":"https://openalex.org/F4320307463","display_name":"Southeastern Brain Tumor Foundation","ror":"https://ror.org/01v0qv381"},{"id":"https://openalex.org/F4320332186","display_name":"Defense Threat Reduction Agency","ror":"https://ror.org/04tz64554"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":49,"referenced_works":["https://openalex.org/W1529111795","https://openalex.org/W1875906722","https://openalex.org/W1895993106","https://openalex.org/W1968682237","https://openalex.org/W1969927552","https://openalex.org/W1973814758","https://openalex.org/W1980047995","https://openalex.org/W1984954112","https://openalex.org/W1990451437","https://openalex.org/W1991739064","https://openalex.org/W1997787819","https://openalex.org/W2000541041","https://openalex.org/W2000568967","https://openalex.org/W2009313526","https://openalex.org/W2014089412","https://openalex.org/W2033591223","https://openalex.org/W2034250162","https://openalex.org/W2043014029","https://openalex.org/W2044834685","https://openalex.org/W2046581055","https://openalex.org/W2055147198","https://openalex.org/W2058627773","https://openalex.org/W2062941476","https://openalex.org/W2063821958","https://openalex.org/W2068351024","https://openalex.org/W2074978477","https://openalex.org/W2075049412","https://openalex.org/W2075186867","https://openalex.org/W2078653892","https://openalex.org/W2082146471","https://openalex.org/W2082899043","https://openalex.org/W2084027226","https://openalex.org/W2099536767","https://openalex.org/W2116249365","https://openalex.org/W2127760066","https://openalex.org/W2131272506","https://openalex.org/W2132261658","https://openalex.org/W2138512826","https://openalex.org/W2141455139","https://openalex.org/W2144159776","https://openalex.org/W2146015083","https://openalex.org/W2150065588","https://openalex.org/W2155741020","https://openalex.org/W2162011385","https://openalex.org/W2171437346","https://openalex.org/W2173560031","https://openalex.org/W2179100710","https://openalex.org/W2409825580","https://openalex.org/W2411653257"],"related_works":["https://openalex.org/W2155958387","https://openalex.org/W2029912875","https://openalex.org/W4387572939","https://openalex.org/W3134751040","https://openalex.org/W4280640169","https://openalex.org/W3114988578","https://openalex.org/W2431109715","https://openalex.org/W4319318083","https://openalex.org/W4321254242","https://openalex.org/W4385760073"],"abstract_inverted_index":{"Polypharmacology":[0],"has":[1],"emerged":[2],"as":[3,194],"a":[4,17,30,39,53,115,177,183],"new":[5],"theme":[6],"in":[7,222],"drug":[8,68,223],"discovery.":[9],"In":[10,182],"this":[11,90],"paper,":[12],"we":[13,27,126],"studied":[14],"polypharmacology":[15],"using":[16,79,92,132],"ligand-based":[18,129],"target":[19,45,213],"fishing":[20,214],"(LBTF)":[21],"protocol.":[22],"To":[23],"implement":[24],"the":[25,63,67,80,93,156,161,166,174,186],"protocol,":[26],"first":[28],"generated":[29,51],"chemogenomic":[31],"database":[32],"that":[33,199],"links":[34],"individual":[35],"protein":[36,73,111],"targets":[37,164,231],"with":[38,105,202],"specified":[40],"set":[41,116],"of":[42,85,95,117,135,163,176,180],"drugs":[43,119,192],"or":[44],"representatives.":[46],"Target":[47],"profiles":[48],"were":[49,169,200],"then":[50],"for":[52,142,173,191,225,232],"given":[54],"query":[55,64],"molecule":[56,65],"by":[57,205],"computing":[58],"maximal":[59],"shape/chemistry":[60],"overlap":[61,76],"between":[62],"and":[66,125,152,197,218,227,235],"sets":[69,134],"assigned":[70],"to":[71,120],"each":[72,104,122,143],"target.":[74,144],"The":[75,208],"was":[77],"computed":[78,146],"program":[81],"ROCS":[82],"(Rapid":[83],"Overlay":[84],"Chemical":[86],"Structures).":[87],"We":[88,113,145],"validated":[89],"approach":[91,215],"Directory":[94],"Useful":[96],"Decoys":[97],"(DUD).":[98],"DUD":[99,123,136,140],"contains":[100],"2950":[101],"active":[102],"compounds,":[103,234],"36":[106],"property-matched":[107],"decoys,":[108],"against":[109],"40":[110],"targets.":[112],"chose":[114],"known":[118],"represent":[121],"target,":[124],"carried":[127],"out":[128],"virtual":[130],"screens":[131],"data":[133],"actives":[137],"seeded":[138],"into":[139],"decoys":[141],"Receiver":[147],"Operator":[148],"Characteristic":[149],"(ROC)":[150],"curves":[151],"associated":[153],"area":[154],"under":[155],"curve":[157],"(AUC)":[158],"values.":[159],"For":[160],"majority":[162],"studied,":[165],"AUC":[167],"values":[168],"significantly":[170],"better":[171],"than":[172],"case":[175],"random":[178],"selection":[179],"compounds.":[181],"second":[184],"test,":[185],"method":[187],"successfully":[188],"identified":[189,204],"off-targets":[190],"such":[193],"rimantadine,":[195],"propranolol,":[196],"domperidone":[198],"consistent":[201],"those":[203],"recent":[206],"experiments.":[207],"results":[209],"from":[210],"our":[211],"ROCS-based":[212],"are":[216],"promising":[217],"have":[219],"potential":[220],"application":[221],"repurposing":[224],"single":[226],"multiple":[228],"targets,":[229],"identifying":[230],"orphan":[233],"adverse":[236],"effect":[237],"prediction.":[238]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":6},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":6},{"year":2019,"cited_by_count":6},{"year":2018,"cited_by_count":7},{"year":2017,"cited_by_count":8},{"year":2016,"cited_by_count":7},{"year":2015,"cited_by_count":14},{"year":2014,"cited_by_count":7},{"year":2013,"cited_by_count":10},{"year":2012,"cited_by_count":3}],"updated_date":"2026-07-22T07:51:19.307946","created_date":"2025-10-10T00:00:00"}
