{"id":"https://openalex.org/W2076290992","doi":"https://doi.org/10.1021/ci100343j","title":"Knowledge-Based Scoring Functions in Drug Design: 2. Can the Knowledge Base Be Enriched?","display_name":"Knowledge-Based Scoring Functions in Drug Design: 2. Can the Knowledge Base Be Enriched?","publication_year":2010,"publication_date":"2010-12-30","ids":{"openalex":"https://openalex.org/W2076290992","doi":"https://doi.org/10.1021/ci100343j","mag":"2076290992","pmid":"https://pubmed.ncbi.nlm.nih.gov/21192670"},"language":"en","primary_location":{"id":"doi:10.1021/ci100343j","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci100343j","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":"public-domain","license_id":"https://openalex.org/licenses/public-domain","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/A5019773375","display_name":"Qiancheng Shen","orcid":null},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","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":"Qiancheng Shen","raw_affiliation_strings":["Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014016591","display_name":"Bing Xiong","orcid":"https://orcid.org/0000-0001-9776-8136"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","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":"Bing Xiong","raw_affiliation_strings":["State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075749706","display_name":"Mingyue Zheng","orcid":"https://orcid.org/0000-0002-3323-3092"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","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":"Mingyue Zheng","raw_affiliation_strings":["Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113516187","display_name":"Xiaomin Luo","orcid":"https://orcid.org/0000-0003-0426-3417"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","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":"Xiaomin Luo","raw_affiliation_strings":["Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024637740","display_name":"Cheng Luo","orcid":"https://orcid.org/0000-0003-3864-8382"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","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":"Cheng Luo","raw_affiliation_strings":["Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026624990","display_name":"Xian Liu","orcid":"https://orcid.org/0000-0002-5021-3851"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","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":"Xian Liu","raw_affiliation_strings":["Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112724341","display_name":"Yun Du","orcid":null},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","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":"Yun Du","raw_affiliation_strings":["Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100336922","display_name":"Jing Li","orcid":"https://orcid.org/0000-0002-3964-1249"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","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":"Jing Li","raw_affiliation_strings":["Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059083216","display_name":"Weiliang Zhu","orcid":"https://orcid.org/0000-0001-6699-5299"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","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":"Weiliang Zhu","raw_affiliation_strings":["Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023804695","display_name":"Jingkang Shen","orcid":"https://orcid.org/0000-0003-3334-6887"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","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":"Jingkang Shen","raw_affiliation_strings":["State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I19820366"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5001392142","display_name":"Hualiang Jiang","orcid":"https://orcid.org/0000-0003-0656-6315"},"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"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","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 Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China","School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I19820366"]},{"raw_affiliation_string":"School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China","institution_ids":["https://openalex.org/I143593769"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":11,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":3.0919,"has_fulltext":false,"cited_by_count":32,"citation_normalized_percentile":{"value":0.914291,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"51","issue":"2","first_page":"386","last_page":"397"},"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/T10044","display_name":"Protein Structure and Dynamics","score":0.984000027179718,"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/T11882","display_name":"Plant biochemistry and biosynthesis","score":0.9679999947547913,"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/ranking","display_name":"Ranking (information retrieval)","score":0.6840811967849731},{"id":"https://openalex.org/keywords/binding-affinities","display_name":"Binding affinities","score":0.6338549852371216},{"id":"https://openalex.org/keywords/affinities","display_name":"Affinities","score":0.6074607968330383},{"id":"https://openalex.org/keywords/knowledge-base","display_name":"Knowledge base","score":0.5702649354934692},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5535846948623657},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5442384481430054},{"id":"https://openalex.org/keywords/function","display_name":"Function (biology)","score":0.5191018581390381},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.49724844098091125},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.49055927991867065},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.4654536843299866},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4610099196434021},{"id":"https://openalex.org/keywords/matthews-correlation-coefficient","display_name":"Matthews correlation coefficient","score":0.43928900361061096},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4020807147026062},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.36583471298217773},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.29255586862564087},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.23821604251861572},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.20435583591461182},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.18685239553451538},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.13285693526268005},{"id":"https://openalex.org/keywords/genetics","display_name":"Genetics","score":0.12801432609558105}],"concepts":[{"id":"https://openalex.org/C189430467","wikidata":"https://www.wikidata.org/wiki/Q7293293","display_name":"Ranking (information retrieval)","level":2,"score":0.6840811967849731},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.6338549852371216},{"id":"https://openalex.org/C2780283098","wikidata":"https://www.wikidata.org/wiki/Q4688960","display_name":"Affinities","level":2,"score":0.6074607968330383},{"id":"https://openalex.org/C4554734","wikidata":"https://www.wikidata.org/wiki/Q593744","display_name":"Knowledge base","level":2,"score":0.5702649354934692},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5535846948623657},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5442384481430054},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.5191018581390381},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.49724844098091125},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.49055927991867065},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.4654536843299866},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4610099196434021},{"id":"https://openalex.org/C164085508","wikidata":"https://www.wikidata.org/wiki/Q4811327","display_name":"Matthews correlation coefficient","level":3,"score":0.43928900361061096},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4020807147026062},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.36583471298217773},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.29255586862564087},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.23821604251861572},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.20435583591461182},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.18685239553451538},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.13285693526268005},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.12801432609558105},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[{"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":"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":"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":"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":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057225","descriptor_name":"Data Mining","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D057225","descriptor_name":"Data Mining","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D057225","descriptor_name":"Data Mining","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci100343j","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci100343j","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":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:21192670","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/21192670","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":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":40,"referenced_works":["https://openalex.org/W1512801428","https://openalex.org/W1656114533","https://openalex.org/W1965207004","https://openalex.org/W1972148009","https://openalex.org/W1975740502","https://openalex.org/W1977467384","https://openalex.org/W1980337077","https://openalex.org/W1985588649","https://openalex.org/W1986240377","https://openalex.org/W1993046136","https://openalex.org/W1993403967","https://openalex.org/W2003356525","https://openalex.org/W2012084558","https://openalex.org/W2014704001","https://openalex.org/W2031259080","https://openalex.org/W2042001675","https://openalex.org/W2048207135","https://openalex.org/W2049961577","https://openalex.org/W2055147198","https://openalex.org/W2061079400","https://openalex.org/W2087621126","https://openalex.org/W2087928415","https://openalex.org/W2089078246","https://openalex.org/W2097409505","https://openalex.org/W2098312592","https://openalex.org/W2098971704","https://openalex.org/W2105527266","https://openalex.org/W2109560327","https://openalex.org/W2111016992","https://openalex.org/W2118587156","https://openalex.org/W2121895929","https://openalex.org/W2134967712","https://openalex.org/W2135502915","https://openalex.org/W2135817448","https://openalex.org/W2158534713","https://openalex.org/W2160916136","https://openalex.org/W2162436128","https://openalex.org/W2165526004","https://openalex.org/W2949504121","https://openalex.org/W4250830547"],"related_works":["https://openalex.org/W3187200704","https://openalex.org/W2903287478","https://openalex.org/W2031259671","https://openalex.org/W3112966125","https://openalex.org/W1990832091","https://openalex.org/W4240532245","https://openalex.org/W1961356786","https://openalex.org/W4392059316","https://openalex.org/W2073233024","https://openalex.org/W1966443150"],"abstract_inverted_index":{"Fast":[0],"and":[1,93,111,140,160,191,225],"accurate":[2],"predicting":[3],"of":[4,8,11,27,34,96,128,136,182,197,213,222,242],"the":[5,65,69,76,91,121,126,129,163,178,192,201,211,218,229,240],"binding":[6,61,85,103,247],"affinities":[7,190],"large":[9],"sets":[10],"diverse":[12,134],"protein\u2212ligand":[13,36],"complexes":[14,37,139],"is":[15,165],"an":[16],"important,":[17],"yet":[18],"extremely":[19],"challenging,":[20],"task":[21],"in":[22,84,149,169,228,246],"drug":[23,151],"discovery.":[24],"The":[25],"development":[26],"knowledge-based":[28,243],"scoring":[29,53,73,145,244],"functions":[30,92,146,245],"exploiting":[31],"structural":[32,224],"information":[33,63],"known":[35],"represents":[38],"a":[39,44,52,72,112,133,235],"valuable":[40],"contribution":[41],"to":[42,100,108,118],"such":[43],"computational":[45],"prediction.":[46,87,249],"In":[47,88],"this":[48,232],"study,":[49],"we":[50],"report":[51],"function":[54,74],"named":[55],"IPMF":[56,131,164],"that":[57,71,105],"integrates":[58],"additional":[59],"experimental":[60],"affinity":[62,86,248],"into":[64],"extracted":[66],"potentials,":[67],"on":[68],"assumption":[70],"with":[75,132,143],"\"enriched\"":[77,214],"knowledge":[78,215],"base":[79],"may":[80],"achieve":[81],"increased":[82],"accuracy":[83,241],"our":[89,207],"approach,":[90],"atom":[94],"types":[95],"PMF04":[97],"were":[98],"inherited":[99],"implicitly":[101],"capture":[102],"effects":[104],"are":[106],"hard":[107],"model":[109],"explicitly,":[110],"novel":[113],"iteration":[114],"device":[115],"was":[116],"designed":[117],"gradually":[119],"tailor":[120],"initial":[122,208],"potentials.":[123],"We":[124],"evaluated":[125],"performance":[127],"resultant":[130],"set":[135],"219":[137],"protein-ligand":[138],"compared":[141],"it":[142,176],"seven":[144],"commonly":[147],"used":[148],"computer-aided":[150],"design,":[152],"including":[153],"GLIDE,":[154],"AutoDock4,":[155],"VINA,":[156],"PLP,":[157],"LUDI,":[158],"PMF,":[159],"PMF04.":[161],"While":[162],"only":[166],"moderately":[167],"successful":[168],"ranking":[170],"native":[171,174],"or":[172],"near":[173],"conformations,":[175],"yields":[177],"lowest":[179],"mean":[180],"error":[181],"1.41":[183],"log":[184],"K(i)/K(d)":[185],"units":[186],"from":[187],"measured":[188],"inhibition":[189],"highest":[193],"Pearson's":[194],"correlation":[195],"coefficient":[196],"R(p)2":[198],"0.40":[199],"for":[200],"test":[202],"set.":[203],"These":[204],"results":[205],"corroborate":[206],"supposition":[209],"about":[210],"role":[212],"base.":[216],"With":[217],"rapid":[219],"growing":[220],"volume":[221],"high-quality":[223],"interaction":[226],"data":[227],"public":[230],"domain,":[231],"work":[233],"marks":[234],"positive":[236],"step":[237],"toward":[238],"improving":[239]},"counts_by_year":[{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":6},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":5}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}