{"id":"https://openalex.org/W2081725637","doi":"https://doi.org/10.1021/ci500647f","title":"An Accurate Metalloprotein-Specific Scoring Function and Molecular Docking Program Devised by a Dynamic Sampling and Iteration Optimization Strategy","display_name":"An Accurate Metalloprotein-Specific Scoring Function and Molecular Docking Program Devised by a Dynamic Sampling and Iteration Optimization Strategy","publication_year":2015,"publication_date":"2015-03-06","ids":{"openalex":"https://openalex.org/W2081725637","doi":"https://doi.org/10.1021/ci500647f","mag":"2081725637","pmid":"https://pubmed.ncbi.nlm.nih.gov/25746437"},"language":"en","primary_location":{"id":"doi:10.1021/ci500647f","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500647f","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/A5068731692","display_name":"Fang Bai","orcid":"https://orcid.org/0000-0003-1468-5568"},"institutions":[{"id":"https://openalex.org/I27357992","display_name":"Dalian University of Technology","ror":"https://ror.org/023hj5876","country_code":"CN","type":"education","lineage":["https://openalex.org/I27357992"]},{"id":"https://openalex.org/I74775410","display_name":"Rice University","ror":"https://ror.org/008zs3103","country_code":"US","type":"education","lineage":["https://openalex.org/I74775410"]},{"id":"https://openalex.org/I4210145836","display_name":"Center for Theoretical Biological Physics","ror":"https://ror.org/04hfg7v94","country_code":"US","type":"facility","lineage":["https://openalex.org/I12912129","https://openalex.org/I181547552","https://openalex.org/I2801539370","https://openalex.org/I4210145836","https://openalex.org/I44461941","https://openalex.org/I74775410"]}],"countries":["CN","US"],"is_corresponding":true,"raw_author_name":"Fang Bai","raw_affiliation_strings":["Center\rfor Theoretical Biological Physics, Rice University, Houston, Texas 77005, United States","Department\rof Engineering Mechanics, State Key Laboratory of Structural Analysis\rfor Industrial Equipment, Dalian University of Technology, Dalian, Liaoning 116023, China"],"affiliations":[{"raw_affiliation_string":"Center\rfor Theoretical Biological Physics, Rice University, Houston, Texas 77005, United States","institution_ids":["https://openalex.org/I4210145836","https://openalex.org/I74775410"]},{"raw_affiliation_string":"Department\rof Engineering Mechanics, State Key Laboratory of Structural Analysis\rfor Industrial Equipment, Dalian University of Technology, Dalian, Liaoning 116023, China","institution_ids":["https://openalex.org/I27357992"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009235827","display_name":"Sha Liao","orcid":"https://orcid.org/0000-0001-5825-5514"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Sha Liao","raw_affiliation_strings":["State\rKey Laboratory of Bioreactor Engineering, Shanghai Key Laboratory\rof New Drug Design, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China","State Key Laboratory of Bioreactor Engineering, Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science & Technology , Shanghai 200237, China"],"affiliations":[{"raw_affiliation_string":"State\rKey Laboratory of Bioreactor Engineering, Shanghai Key Laboratory\rof New Drug Design, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China","institution_ids":["https://openalex.org/I143593769"]},{"raw_affiliation_string":"State Key Laboratory of Bioreactor Engineering, Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science & Technology , Shanghai 200237, China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009811756","display_name":"Junfeng Gu","orcid":"https://orcid.org/0000-0003-3359-1890"},"institutions":[{"id":"https://openalex.org/I27357992","display_name":"Dalian University of Technology","ror":"https://ror.org/023hj5876","country_code":"CN","type":"education","lineage":["https://openalex.org/I27357992"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Junfeng Gu","raw_affiliation_strings":["Department\rof Engineering Mechanics, State Key Laboratory of Structural Analysis\rfor Industrial Equipment, Dalian University of Technology, Dalian, Liaoning 116023, China"],"affiliations":[{"raw_affiliation_string":"Department\rof Engineering Mechanics, State Key Laboratory of Structural Analysis\rfor Industrial Equipment, Dalian University of Technology, Dalian, Liaoning 116023, China","institution_ids":["https://openalex.org/I27357992"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001392142","display_name":"Hualiang Jiang","orcid":"https://orcid.org/0000-0003-0656-6315"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"funder","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hualiang Jiang","raw_affiliation_strings":["Drug\rDiscovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China"],"affiliations":[{"raw_affiliation_string":"Drug\rDiscovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101894836","display_name":"Xicheng Wang","orcid":"https://orcid.org/0000-0002-2719-2538"},"institutions":[{"id":"https://openalex.org/I27357992","display_name":"Dalian University of Technology","ror":"https://ror.org/023hj5876","country_code":"CN","type":"education","lineage":["https://openalex.org/I27357992"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xicheng Wang","raw_affiliation_strings":["Department\rof Engineering Mechanics, State Key Laboratory of Structural Analysis\rfor Industrial Equipment, Dalian University of Technology, Dalian, Liaoning 116023, China"],"affiliations":[{"raw_affiliation_string":"Department\rof Engineering Mechanics, State Key Laboratory of Structural Analysis\rfor Industrial Equipment, Dalian University of Technology, Dalian, Liaoning 116023, China","institution_ids":["https://openalex.org/I27357992"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100688144","display_name":"Honglin Li","orcid":"https://orcid.org/0000-0003-2270-1900"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Honglin Li","raw_affiliation_strings":["State\rKey Laboratory of Bioreactor Engineering, Shanghai Key Laboratory\rof New Drug Design, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China","State Key Laboratory of Bioreactor Engineering, Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science & Technology , Shanghai 200237, China"],"affiliations":[{"raw_affiliation_string":"State\rKey Laboratory of Bioreactor Engineering, Shanghai Key Laboratory\rof New Drug Design, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China","institution_ids":["https://openalex.org/I143593769"]},{"raw_affiliation_string":"State Key Laboratory of Bioreactor Engineering, Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science & Technology , Shanghai 200237, China","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5068731692"],"corresponding_institution_ids":["https://openalex.org/I27357992","https://openalex.org/I4210145836","https://openalex.org/I74775410"],"apc_list":null,"apc_paid":null,"fwci":2.1031,"has_fulltext":false,"cited_by_count":20,"citation_normalized_percentile":{"value":0.87692764,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":100},"biblio":{"volume":"55","issue":"4","first_page":"833","last_page":"847"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9962000250816345,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10207","display_name":"Advanced biosensing and bioanalysis techniques","score":0.9842000007629395,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.5828695297241211},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5575724244117737},{"id":"https://openalex.org/keywords/sampling","display_name":"Sampling (signal processing)","score":0.5461909770965576},{"id":"https://openalex.org/keywords/function","display_name":"Function (biology)","score":0.5392166376113892},{"id":"https://openalex.org/keywords/metalloprotein","display_name":"Metalloprotein","score":0.5333499908447266},{"id":"https://openalex.org/keywords/mathematical-optimization","display_name":"Mathematical optimization","score":0.34596771001815796},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.32292789220809937},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.26982080936431885},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.17183202505111694},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.15498065948486328},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1492777168750763},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.08828985691070557},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.08618882298469543}],"concepts":[{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5828695297241211},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5575724244117737},{"id":"https://openalex.org/C140779682","wikidata":"https://www.wikidata.org/wiki/Q210868","display_name":"Sampling (signal processing)","level":3,"score":0.5461909770965576},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.5392166376113892},{"id":"https://openalex.org/C17165728","wikidata":"https://www.wikidata.org/wiki/Q423350","display_name":"Metalloprotein","level":3,"score":0.5333499908447266},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.34596771001815796},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.32292789220809937},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.26982080936431885},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.17183202505111694},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.15498065948486328},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1492777168750763},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.08828985691070557},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.08618882298469543},{"id":"https://openalex.org/C106131492","wikidata":"https://www.wikidata.org/wiki/Q3072260","display_name":"Filter (signal processing)","level":2,"score":0.0},{"id":"https://openalex.org/C78458016","wikidata":"https://www.wikidata.org/wiki/Q840400","display_name":"Evolutionary biology","level":1,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C31972630","wikidata":"https://www.wikidata.org/wiki/Q844240","display_name":"Computer vision","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":"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":"D008667","descriptor_name":"Metalloproteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008667","descriptor_name":"Metalloproteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008667","descriptor_name":"Metalloproteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008667","descriptor_name":"Metalloproteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008667","descriptor_name":"Metalloproteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008667","descriptor_name":"Metalloproteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci500647f","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500647f","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:25746437","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25746437","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":0.5899999737739563,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"awards":[{"id":"https://openalex.org/G2330699461","display_name":null,"funder_award_id":"13QH1401100","funder_id":"https://openalex.org/F4320321885","funder_display_name":"Science and Technology Commission of Shanghai Municipality"},{"id":"https://openalex.org/G2485234615","display_name":null,"funder_award_id":"141035","funder_id":"https://openalex.org/F4320321106","funder_display_name":"Ministry of Education of the People's Republic of China"},{"id":"https://openalex.org/G2954152136","display_name":null,"funder_award_id":"11202049","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G3806362303","display_name":null,"funder_award_id":"81230076","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G4852886146","display_name":null,"funder_award_id":"2012AA020308","funder_id":"https://openalex.org/F4320321540","funder_display_name":"Ministry of Science and Technology of the People's Republic of China"},{"id":"https://openalex.org/G6313732794","display_name":null,"funder_award_id":"13SG32","funder_id":"https://openalex.org/F4320321881","funder_display_name":"Shanghai Municipal Education Commission"},{"id":"https://openalex.org/G7159606023","display_name":null,"funder_award_id":"11072048","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G7887992485","display_name":null,"funder_award_id":"81222046","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321106","display_name":"Ministry of Education of the People's Republic of China","ror":"https://ror.org/01mv9t934"},{"id":"https://openalex.org/F4320321540","display_name":"Ministry of Science and Technology of the People's Republic of China","ror":"https://ror.org/027s68j25"},{"id":"https://openalex.org/F4320321881","display_name":"Shanghai Municipal Education Commission","ror":"https://ror.org/05tewj457"},{"id":"https://openalex.org/F4320321885","display_name":"Science and Technology Commission of Shanghai Municipality","ror":"https://ror.org/03kt66j61"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":70,"referenced_works":["https://openalex.org/W1605578858","https://openalex.org/W1969051830","https://openalex.org/W1970756432","https://openalex.org/W1972122806","https://openalex.org/W1973423181","https://openalex.org/W1975740502","https://openalex.org/W1978298108","https://openalex.org/W1979952438","https://openalex.org/W1981991480","https://openalex.org/W1984155407","https://openalex.org/W1984552405","https://openalex.org/W1985588649","https://openalex.org/W1988387911","https://openalex.org/W1988437166","https://openalex.org/W1990949743","https://openalex.org/W1991380481","https://openalex.org/W1993046136","https://openalex.org/W1993403967","https://openalex.org/W1995808589","https://openalex.org/W1998643444","https://openalex.org/W2010076108","https://openalex.org/W2012084558","https://openalex.org/W2013760445","https://openalex.org/W2014704001","https://openalex.org/W2019761578","https://openalex.org/W2022096208","https://openalex.org/W2032618230","https://openalex.org/W2038450085","https://openalex.org/W2039366858","https://openalex.org/W2040617462","https://openalex.org/W2042001675","https://openalex.org/W2043116111","https://openalex.org/W2045066127","https://openalex.org/W2045284802","https://openalex.org/W2048207135","https://openalex.org/W2049623642","https://openalex.org/W2052030759","https://openalex.org/W2054394841","https://openalex.org/W2057633968","https://openalex.org/W2058252802","https://openalex.org/W2060859685","https://openalex.org/W2061079400","https://openalex.org/W2061287184","https://openalex.org/W2075409576","https://openalex.org/W2076290992","https://openalex.org/W2079104307","https://openalex.org/W2080495265","https://openalex.org/W2084788967","https://openalex.org/W2085764610","https://openalex.org/W2089078246","https://openalex.org/W2091662140","https://openalex.org/W2092285329","https://openalex.org/W2094860818","https://openalex.org/W2096864392","https://openalex.org/W2101078720","https://openalex.org/W2102377211","https://openalex.org/W2105527266","https://openalex.org/W2105668062","https://openalex.org/W2106292145","https://openalex.org/W2123363228","https://openalex.org/W2124830968","https://openalex.org/W2126105956","https://openalex.org/W2134059200","https://openalex.org/W2144062946","https://openalex.org/W2156975940","https://openalex.org/W2169562071","https://openalex.org/W2171482501","https://openalex.org/W2176886045","https://openalex.org/W2283229322","https://openalex.org/W4243710116"],"related_works":["https://openalex.org/W1528532547","https://openalex.org/W2086186534","https://openalex.org/W1964060672","https://openalex.org/W2554373072","https://openalex.org/W2914160311","https://openalex.org/W4312103688","https://openalex.org/W2169579990","https://openalex.org/W2575434942","https://openalex.org/W2129940093","https://openalex.org/W3143837748"],"abstract_inverted_index":{"Metalloproteins,":[0],"particularly":[1],"zinc":[2,103,173,209,230],"metalloproteins,":[3],"are":[4],"promising":[5],"therapeutic":[6],"targets,":[7],"and":[8,18,31,38,54,89,115,121,131,159,177,205,222,232,247],"recent":[9],"efforts":[10],"have":[11],"focused":[12],"on":[13,76,108],"the":[14,25,109,142,149,152,155,160,163,166,172,220,225,229,236,258],"identification":[15],"of":[16,21,27,49,84,140,151,154,162,165,224,235],"potent":[17],"selective":[19],"inhibitors":[20],"these":[22],"proteins.":[23],"However,":[24],"ability":[26,244],"current":[28,58],"drug":[29],"discovery":[30],"design":[32],"technologies,":[33],"such":[34],"as":[35],"molecular":[36,39],"docking":[37,70,181,194,261],"dynamics":[40],"simulations,":[41],"to":[42,80,245],"probe":[43],"metal-ligand":[44],"interactions":[45,223],"remains":[46],"limited":[47],"because":[48],"their":[50],"complicated":[51],"coordination":[52,226],"geometries":[53,221],"rough":[55],"treatment":[56],"in":[57,97,136,217],"force":[59],"fields.":[60],"Herein":[61],"we":[62],"introduce":[63],"a":[64,77,85,90,118,242,253],"robust,":[65],"multiobjective":[66],"optimization":[67,123,126],"algorithm-driven":[68],"metalloprotein-specific":[69,104,174,210],"program":[71],"named":[72],"MpSDock,":[73],"which":[74],"runs":[75],"scheme":[78],"similar":[79],"consensus":[81],"scoring":[82,87,92,105,143,175,212],"consisting":[83],"force-field-based":[86],"function":[88,106,176,213],"knowledge-based":[91,102,211],"function.":[93],"For":[94],"this":[95,98],"purpose,":[96],"study,":[99],"an":[100,185],"effective":[101],"based":[107],"inverse":[110],"Boltzmann":[111],"law":[112],"was":[113,188],"designed":[114],"optimized":[116],"using":[117],"dynamic":[119],"sampling":[120],"iteration":[122,138],"strategy.":[124],"This":[125],"strategy":[127],"can":[128],"dynamically":[129],"sample":[130,246],"regenerate":[132],"decoy":[133],"poses":[134,251],"used":[135],"each":[137],"step":[139],"refining":[141],"function,":[144],"thus":[145],"dramatically":[146],"improving":[147],"both":[148],"effectiveness":[150],"exploration":[153],"binding":[156,168,250],"conformational":[157],"space":[158],"sensitivity":[161],"ranking":[164],"native":[167,249],"poses.":[169],"To":[170],"validate":[171],"its":[178],"special":[179],"built-in":[180],"program,":[182],"denoted":[183],"MpSDockZn,":[184],"extensive":[186],"comparison":[187],"performed":[189],"against":[190],"six":[191,260],"universal,":[192],"popular":[193],"programs:":[195],"Glide":[196,199],"XP":[197],"mode,":[198,201],"SP":[200],"Gold,":[202],"AutoDock,":[203],"AutoDock4Zn,":[204],"EADock":[206],"DSS.":[207],"The":[208],"exhibited":[214],"prominent":[215],"performance":[216],"accurately":[218],"describing":[219],"bonds":[227],"between":[228],"ions":[231],"chelating":[233],"agents":[234],"ligands.":[237],"In":[238],"addition,":[239],"MpSDockZn":[240],"had":[241],"competitive":[243],"identify":[248],"with":[252],"higher":[254],"success":[255],"rate":[256],"than":[257],"other":[259],"programs.":[262]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":4},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":4},{"year":2015,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}