{"id":"https://openalex.org/W2087256237","doi":"https://doi.org/10.1021/ci900467x","title":"<scp>ParaDockS</scp>: A Framework for Molecular Docking with Population-Based Metaheuristics","display_name":"<scp>ParaDockS</scp>: A Framework for Molecular Docking with Population-Based Metaheuristics","publication_year":2010,"publication_date":"2010-04-26","ids":{"openalex":"https://openalex.org/W2087256237","doi":"https://doi.org/10.1021/ci900467x","mag":"2087256237","pmid":"https://pubmed.ncbi.nlm.nih.gov/20415499"},"language":"en","primary_location":{"id":"doi:10.1021/ci900467x","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci900467x","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/A5036790593","display_name":"Ren\u00e9 Meier","orcid":"https://orcid.org/0000-0002-1501-1349"},"institutions":[{"id":"https://openalex.org/I68956291","display_name":"Martin Luther University Halle-Wittenberg","ror":"https://ror.org/05gqaka33","country_code":"DE","type":"education","lineage":["https://openalex.org/I68956291"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Ren\u00e9 Meier","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, Martin-Luther Universit\u00e4t Halle-Wittenberg, Wolfgang-Langenbeck-Strasse 4, 06120 Halle/Saale, Germany, Research Center Pharmaceutical Engineering GmbH, Inffeldgasse 21a/II, 8010 Graz, Austria, Biotechnologisches Zentrum der TU Dresden, Tatzberg 47/49, 01307 Dresden, Germany, CAS-MPG Partner Institute for Computational Biology, Shanghai Institutes for Biological Sciences, Chinese Academy of Sciences, 320 Yue Yang Road, 200031 Shanghai, P. R. China, and Heidelberg"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Martin-Luther Universit\u00e4t Halle-Wittenberg, Wolfgang-Langenbeck-Strasse 4, 06120 Halle/Saale, Germany, Research Center Pharmaceutical Engineering GmbH, Inffeldgasse 21a/II, 8010 Graz, Austria, Biotechnologisches Zentrum der TU Dresden, Tatzberg 47/49, 01307 Dresden, Germany, CAS-MPG Partner Institute for Computational Biology, Shanghai Institutes for Biological Sciences, Chinese Academy of Sciences, 320 Yue Yang Road, 200031 Shanghai, P. R. China, and Heidelberg","institution_ids":["https://openalex.org/I68956291"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085636203","display_name":"Martin Pippel","orcid":"https://orcid.org/0000-0002-8134-5929"},"institutions":[{"id":"https://openalex.org/I68956291","display_name":"Martin Luther University Halle-Wittenberg","ror":"https://ror.org/05gqaka33","country_code":"DE","type":"education","lineage":["https://openalex.org/I68956291"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Martin Pippel","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, Martin-Luther Universit\u00e4t Halle-Wittenberg, Wolfgang-Langenbeck-Strasse 4, 06120 Halle/Saale, Germany, Research Center Pharmaceutical Engineering GmbH, Inffeldgasse 21a/II, 8010 Graz, Austria, Biotechnologisches Zentrum der TU Dresden, Tatzberg 47/49, 01307 Dresden, Germany, CAS-MPG Partner Institute for Computational Biology, Shanghai Institutes for Biological Sciences, Chinese Academy of Sciences, 320 Yue Yang Road, 200031 Shanghai, P. R. China, and Heidelberg"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Martin-Luther Universit\u00e4t Halle-Wittenberg, Wolfgang-Langenbeck-Strasse 4, 06120 Halle/Saale, Germany, Research Center Pharmaceutical Engineering GmbH, Inffeldgasse 21a/II, 8010 Graz, Austria, Biotechnologisches Zentrum der TU Dresden, Tatzberg 47/49, 01307 Dresden, Germany, CAS-MPG Partner Institute for Computational Biology, Shanghai Institutes for Biological Sciences, Chinese Academy of Sciences, 320 Yue Yang Road, 200031 Shanghai, P. R. China, and Heidelberg","institution_ids":["https://openalex.org/I68956291"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043354288","display_name":"Frank Brandt","orcid":null},"institutions":[{"id":"https://openalex.org/I68956291","display_name":"Martin Luther University Halle-Wittenberg","ror":"https://ror.org/05gqaka33","country_code":"DE","type":"education","lineage":["https://openalex.org/I68956291"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Frank Brandt","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, Martin-Luther Universit\u00e4t Halle-Wittenberg, Wolfgang-Langenbeck-Strasse 4, 06120 Halle/Saale, Germany, Research Center Pharmaceutical Engineering GmbH, Inffeldgasse 21a/II, 8010 Graz, Austria, Biotechnologisches Zentrum der TU Dresden, Tatzberg 47/49, 01307 Dresden, Germany, CAS-MPG Partner Institute for Computational Biology, Shanghai Institutes for Biological Sciences, Chinese Academy of Sciences, 320 Yue Yang Road, 200031 Shanghai, P. R. China, and Heidelberg"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Martin-Luther Universit\u00e4t Halle-Wittenberg, Wolfgang-Langenbeck-Strasse 4, 06120 Halle/Saale, Germany, Research Center Pharmaceutical Engineering GmbH, Inffeldgasse 21a/II, 8010 Graz, Austria, Biotechnologisches Zentrum der TU Dresden, Tatzberg 47/49, 01307 Dresden, Germany, CAS-MPG Partner Institute for Computational Biology, Shanghai Institutes for Biological Sciences, Chinese Academy of Sciences, 320 Yue Yang Road, 200031 Shanghai, P. R. China, and Heidelberg","institution_ids":["https://openalex.org/I68956291"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055328126","display_name":"Wolfgang Sippl","orcid":"https://orcid.org/0000-0002-5985-9261"},"institutions":[{"id":"https://openalex.org/I68956291","display_name":"Martin Luther University Halle-Wittenberg","ror":"https://ror.org/05gqaka33","country_code":"DE","type":"education","lineage":["https://openalex.org/I68956291"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Wolfgang Sippl","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, Martin-Luther Universit\u00e4t Halle-Wittenberg, Wolfgang-Langenbeck-Strasse 4, 06120 Halle/Saale, Germany, Research Center Pharmaceutical Engineering GmbH, Inffeldgasse 21a/II, 8010 Graz, Austria, Biotechnologisches Zentrum der TU Dresden, Tatzberg 47/49, 01307 Dresden, Germany, CAS-MPG Partner Institute for Computational Biology, Shanghai Institutes for Biological Sciences, Chinese Academy of Sciences, 320 Yue Yang Road, 200031 Shanghai, P. R. China, and Heidelberg"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Martin-Luther Universit\u00e4t Halle-Wittenberg, Wolfgang-Langenbeck-Strasse 4, 06120 Halle/Saale, Germany, Research Center Pharmaceutical Engineering GmbH, Inffeldgasse 21a/II, 8010 Graz, Austria, Biotechnologisches Zentrum der TU Dresden, Tatzberg 47/49, 01307 Dresden, Germany, CAS-MPG Partner Institute for Computational Biology, Shanghai Institutes for Biological Sciences, Chinese Academy of Sciences, 320 Yue Yang Road, 200031 Shanghai, P. R. China, and Heidelberg","institution_ids":["https://openalex.org/I68956291"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5002969203","display_name":"Carsten Baldauf","orcid":"https://orcid.org/0000-0003-2637-6009"},"institutions":[{"id":"https://openalex.org/I68956291","display_name":"Martin Luther University Halle-Wittenberg","ror":"https://ror.org/05gqaka33","country_code":"DE","type":"education","lineage":["https://openalex.org/I68956291"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Carsten Baldauf","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, Martin-Luther Universit\u00e4t Halle-Wittenberg, Wolfgang-Langenbeck-Strasse 4, 06120 Halle/Saale, Germany, Research Center Pharmaceutical Engineering GmbH, Inffeldgasse 21a/II, 8010 Graz, Austria, Biotechnologisches Zentrum der TU Dresden, Tatzberg 47/49, 01307 Dresden, Germany, CAS-MPG Partner Institute for Computational Biology, Shanghai Institutes for Biological Sciences, Chinese Academy of Sciences, 320 Yue Yang Road, 200031 Shanghai, P. R. China, and Heidelberg"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Martin-Luther Universit\u00e4t Halle-Wittenberg, Wolfgang-Langenbeck-Strasse 4, 06120 Halle/Saale, Germany, Research Center Pharmaceutical Engineering GmbH, Inffeldgasse 21a/II, 8010 Graz, Austria, Biotechnologisches Zentrum der TU Dresden, Tatzberg 47/49, 01307 Dresden, Germany, CAS-MPG Partner Institute for Computational Biology, Shanghai Institutes for Biological Sciences, Chinese Academy of Sciences, 320 Yue Yang Road, 200031 Shanghai, P. R. China, and Heidelberg","institution_ids":["https://openalex.org/I68956291"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5036790593"],"corresponding_institution_ids":["https://openalex.org/I68956291"],"apc_list":null,"apc_paid":null,"fwci":4.4817,"has_fulltext":false,"cited_by_count":50,"citation_normalized_percentile":{"value":0.94680772,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"50","issue":"5","first_page":"879","last_page":"889"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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/T11440","display_name":"Click Chemistry and Applications","score":0.9901000261306763,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10274","display_name":"Synthesis and biological activity","score":0.9805999994277954,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"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/virtual-screening","display_name":"Virtual screening","score":0.7885351777076721},{"id":"https://openalex.org/keywords/particle-swarm-optimization","display_name":"Particle swarm optimization","score":0.6633940935134888},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6496398448944092},{"id":"https://openalex.org/keywords/protein\u2013ligand-docking","display_name":"Protein\u2013ligand docking","score":0.6186573505401611},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.5774532556533813},{"id":"https://openalex.org/keywords/metaheuristic","display_name":"Metaheuristic","score":0.5478229522705078},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.5258821845054626},{"id":"https://openalex.org/keywords/stigmergy","display_name":"Stigmergy","score":0.4345965087413788},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3581945300102234},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.31083840131759644},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.29354387521743774},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.21233999729156494},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.15723246335983276},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.08700686693191528}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.7885351777076721},{"id":"https://openalex.org/C85617194","wikidata":"https://www.wikidata.org/wiki/Q2072794","display_name":"Particle swarm optimization","level":2,"score":0.6633940935134888},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6496398448944092},{"id":"https://openalex.org/C77319485","wikidata":"https://www.wikidata.org/wiki/Q7251520","display_name":"Protein\u2013ligand docking","level":4,"score":0.6186573505401611},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5774532556533813},{"id":"https://openalex.org/C109718341","wikidata":"https://www.wikidata.org/wiki/Q1385229","display_name":"Metaheuristic","level":2,"score":0.5478229522705078},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.5258821845054626},{"id":"https://openalex.org/C2776319702","wikidata":"https://www.wikidata.org/wiki/Q2141158","display_name":"Stigmergy","level":2,"score":0.4345965087413788},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3581945300102234},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.31083840131759644},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.29354387521743774},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.21233999729156494},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.15723246335983276},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.08700686693191528},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","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":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006678","descriptor_name":"HIV","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D006678","descriptor_name":"HIV","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D006678","descriptor_name":"HIV","qualifier_ui":"Q000201","qualifier_name":"enzymology","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":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D054303","descriptor_name":"HIV Reverse Transcriptase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054303","descriptor_name":"HIV Reverse Transcriptase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054303","descriptor_name":"HIV Reverse Transcriptase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054303","descriptor_name":"HIV Reverse Transcriptase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054303","descriptor_name":"HIV Reverse Transcriptase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054303","descriptor_name":"HIV Reverse Transcriptase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci900467x","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci900467x","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:20415499","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/20415499","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}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.6399999856948853,"display_name":"Industry, innovation and infrastructure","id":"https://metadata.un.org/sdg/9"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":45,"referenced_works":["https://openalex.org/W83502394","https://openalex.org/W1483621455","https://openalex.org/W1567411871","https://openalex.org/W1577668191","https://openalex.org/W1594539819","https://openalex.org/W1605578858","https://openalex.org/W1656114533","https://openalex.org/W1970651561","https://openalex.org/W1974809008","https://openalex.org/W1979046104","https://openalex.org/W1983194490","https://openalex.org/W1985588649","https://openalex.org/W1988437166","https://openalex.org/W1990472384","https://openalex.org/W2003356525","https://openalex.org/W2012084558","https://openalex.org/W2015461838","https://openalex.org/W2015907087","https://openalex.org/W2019750793","https://openalex.org/W2024106670","https://openalex.org/W2027640169","https://openalex.org/W2032880022","https://openalex.org/W2050456292","https://openalex.org/W2061079400","https://openalex.org/W2067455153","https://openalex.org/W2068489657","https://openalex.org/W2068672372","https://openalex.org/W2081322171","https://openalex.org/W2092285329","https://openalex.org/W2105649494","https://openalex.org/W2107506448","https://openalex.org/W2114779636","https://openalex.org/W2114819818","https://openalex.org/W2118512515","https://openalex.org/W2127760066","https://openalex.org/W2128332459","https://openalex.org/W2135502915","https://openalex.org/W2135732933","https://openalex.org/W2135817448","https://openalex.org/W2142334951","https://openalex.org/W2147774191","https://openalex.org/W2152195021","https://openalex.org/W2158360182","https://openalex.org/W2158534713","https://openalex.org/W4248107770"],"related_works":["https://openalex.org/W2057846043","https://openalex.org/W2336040088","https://openalex.org/W2095501702","https://openalex.org/W161337660","https://openalex.org/W1567411871","https://openalex.org/W2027065525","https://openalex.org/W4285728205","https://openalex.org/W2208175234","https://openalex.org/W2702177082","https://openalex.org/W4242236353"],"abstract_inverted_index":{"Molecular":[0],"docking":[1,97,171],"is":[2,25,35,53,72,198],"a":[3,14,17,136,158],"simulation":[4],"technique":[5],"that":[6,46],"aims":[7],"to":[8,55,200],"predict":[9],"the":[10,36,48,64,79,90,96,107,114,117,142,148,201],"binding":[11,119],"pose":[12],"between":[13],"ligand":[15],"and":[16,42,60,84,141,145,173,188,196],"receptor.":[18],"The":[19,50,129,162,190],"resulting":[20],"multidimensional":[21],"continuous":[22],"optimization":[23,40,58],"problem":[24],"practically":[26],"unsolvable":[27],"in":[28,99,180,185,192],"an":[29,39,43,67,86,124],"exact":[30],"way.":[31],"One":[32],"possible":[33],"approach":[34,165],"combination":[37],"of":[38,89,101,113,138,150,176,194,203],"algorithm":[41],"objective":[44,61,75,81],"function":[45,82],"describes":[47],"interaction.":[49],"software":[51,205],"ParaDockS":[52,154],"designed":[54],"hold":[56],"different":[57],"algorithms":[59],"functions.":[62],"At":[63],"current":[65],"stage,":[66],"adapted":[68,87],"particle-swarm":[69],"optimizer":[70],"(PSO)":[71],"implemented.":[73],"Available":[74],"functions":[76],"are":[77],"(i)":[78],"empirical":[80],"p-Score":[83],"(ii)":[85],"version":[88],"knowledge-based":[91],"potential":[92],"PMF04.":[93],"We":[94],"tested":[95,134],"accuracy":[98,195],"terms":[100,193],"reproducing":[102],"known":[103],"crystal":[104],"structures":[105],"from":[106,147],"PDBbind":[108],"core":[109],"set.":[110],"For":[111],"73%":[112],"test":[115],"instances":[116],"native":[118],"mode":[120],"was":[121,133],"found":[122],"with":[123,135,155],"rmsd":[125],"below":[126],"2":[127],"A.":[128],"virtual":[130,174],"screening":[131],"efficiency":[132],"subset":[137],"13":[139],"targets":[140],"respective":[143],"ligands":[144],"decoys":[146,152],"directory":[149],"useful":[151],"(DUD).":[153],"PMF04":[156],"shows":[157],"superior":[159],"early":[160],"enrichment.":[161],"here":[163],"presented":[164],"can":[166],"be":[167],"employed":[168],"for":[169],"molecular":[170],"experiments":[172],"screenings":[175],"large":[177],"compound":[178],"libraries":[179],"academia":[181],"as":[182,184],"well":[183],"industrial":[186],"research":[187],"development.":[189],"performance":[191],"enrichment":[197],"close":[199],"results":[202],"commercial":[204],"solutions.":[206]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":6},{"year":2015,"cited_by_count":7},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":7}],"updated_date":"2026-03-25T14:56:36.534964","created_date":"2016-06-24T00:00:00"}
