{"id":"https://openalex.org/W1982264103","doi":"https://doi.org/10.1021/ci050262q","title":"VISCANA:\u2009 Visualized Cluster Analysis of Protein\u2212Ligand Interaction Based on the ab Initio Fragment Molecular Orbital Method for Virtual Ligand Screening","display_name":"VISCANA:\u2009 Visualized Cluster Analysis of Protein\u2212Ligand Interaction Based on the ab Initio Fragment Molecular Orbital Method for Virtual Ligand Screening","publication_year":2005,"publication_date":"2005-11-12","ids":{"openalex":"https://openalex.org/W1982264103","doi":"https://doi.org/10.1021/ci050262q","mag":"1982264103","pmid":"https://pubmed.ncbi.nlm.nih.gov/16426058"},"language":"en","primary_location":{"id":"doi:10.1021/ci050262q","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci050262q","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/A5055106115","display_name":"Shinji Amari","orcid":"https://orcid.org/0000-0003-4999-4766"},"institutions":[{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Shinji Amari","raw_affiliation_strings":["Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Revolutionary Simulation Software (RSS21) Project, Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Mizuho Information & Research Institute, Inc., 2-3 Kanda-Nishikicho, Chiyoda-ku,"],"affiliations":[{"raw_affiliation_string":"Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Revolutionary Simulation Software (RSS21) Project, Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Mizuho Information & Research Institute, Inc., 2-3 Kanda-Nishikicho, Chiyoda-ku,","institution_ids":["https://openalex.org/I74801974"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029319191","display_name":"Masahiro Aizawa","orcid":null},"institutions":[{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Masahiro Aizawa","raw_affiliation_strings":["Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Revolutionary Simulation Software (RSS21) Project, Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Mizuho Information & Research Institute, Inc., 2-3 Kanda-Nishikicho, Chiyoda-ku,"],"affiliations":[{"raw_affiliation_string":"Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Revolutionary Simulation Software (RSS21) Project, Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Mizuho Information & Research Institute, Inc., 2-3 Kanda-Nishikicho, Chiyoda-ku,","institution_ids":["https://openalex.org/I74801974"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100321077","display_name":"Junwei Zhang","orcid":"https://orcid.org/0000-0002-6077-4046"},"institutions":[{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Junwei Zhang","raw_affiliation_strings":["Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Revolutionary Simulation Software (RSS21) Project, Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Mizuho Information & Research Institute, Inc., 2-3 Kanda-Nishikicho, Chiyoda-ku,"],"affiliations":[{"raw_affiliation_string":"Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Revolutionary Simulation Software (RSS21) Project, Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Mizuho Information & Research Institute, Inc., 2-3 Kanda-Nishikicho, Chiyoda-ku,","institution_ids":["https://openalex.org/I74801974"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079773397","display_name":"Kaori Fukuzawa","orcid":null},"institutions":[{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Kaori Fukuzawa","raw_affiliation_strings":["Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Revolutionary Simulation Software (RSS21) Project, Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Mizuho Information & Research Institute, Inc., 2-3 Kanda-Nishikicho, Chiyoda-ku,"],"affiliations":[{"raw_affiliation_string":"Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Revolutionary Simulation Software (RSS21) Project, Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Mizuho Information & Research Institute, Inc., 2-3 Kanda-Nishikicho, Chiyoda-ku,","institution_ids":["https://openalex.org/I74801974"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029718850","display_name":"Yuji Mochizuki","orcid":"https://orcid.org/0000-0002-7310-5183"},"institutions":[{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Yuji Mochizuki","raw_affiliation_strings":["Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Revolutionary Simulation Software (RSS21) Project, Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Mizuho Information & Research Institute, Inc., 2-3 Kanda-Nishikicho, Chiyoda-ku,"],"affiliations":[{"raw_affiliation_string":"Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Revolutionary Simulation Software (RSS21) Project, Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Mizuho Information & Research Institute, Inc., 2-3 Kanda-Nishikicho, Chiyoda-ku,","institution_ids":["https://openalex.org/I74801974"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113560061","display_name":"Yoshio Iwasawa","orcid":null},"institutions":[{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Yoshio Iwasawa","raw_affiliation_strings":["Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Revolutionary Simulation Software (RSS21) Project, Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Mizuho Information & Research Institute, Inc., 2-3 Kanda-Nishikicho, Chiyoda-ku,"],"affiliations":[{"raw_affiliation_string":"Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Revolutionary Simulation Software (RSS21) Project, Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Mizuho Information & Research Institute, Inc., 2-3 Kanda-Nishikicho, Chiyoda-ku,","institution_ids":["https://openalex.org/I74801974"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005221547","display_name":"Kotoko Nakata","orcid":null},"institutions":[{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Kotoko Nakata","raw_affiliation_strings":["Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Revolutionary Simulation Software (RSS21) Project, Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Mizuho Information & Research Institute, Inc., 2-3 Kanda-Nishikicho, Chiyoda-ku,"],"affiliations":[{"raw_affiliation_string":"Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Revolutionary Simulation Software (RSS21) Project, Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Mizuho Information & Research Institute, Inc., 2-3 Kanda-Nishikicho, Chiyoda-ku,","institution_ids":["https://openalex.org/I74801974"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081907264","display_name":"Hiroshi Chuman","orcid":null},"institutions":[{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Hiroshi Chuman","raw_affiliation_strings":["Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Revolutionary Simulation Software (RSS21) Project, Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Mizuho Information & Research Institute, Inc., 2-3 Kanda-Nishikicho, Chiyoda-ku,"],"affiliations":[{"raw_affiliation_string":"Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Revolutionary Simulation Software (RSS21) Project, Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Mizuho Information & Research Institute, Inc., 2-3 Kanda-Nishikicho, Chiyoda-ku,","institution_ids":["https://openalex.org/I74801974"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5103077679","display_name":"Tatsuya Nakano","orcid":"https://orcid.org/0000-0001-9928-5269"},"institutions":[{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Tatsuya Nakano","raw_affiliation_strings":["Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Revolutionary Simulation Software (RSS21) Project, Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Mizuho Information & Research Institute, Inc., 2-3 Kanda-Nishikicho, Chiyoda-ku,"],"affiliations":[{"raw_affiliation_string":"Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Revolutionary Simulation Software (RSS21) Project, Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan, Mizuho Information & Research Institute, Inc., 2-3 Kanda-Nishikicho, Chiyoda-ku,","institution_ids":["https://openalex.org/I74801974"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":9,"corresponding_author_ids":["https://openalex.org/A5055106115"],"corresponding_institution_ids":["https://openalex.org/I74801974"],"apc_list":null,"apc_paid":null,"fwci":10.1892,"has_fulltext":false,"cited_by_count":157,"citation_normalized_percentile":{"value":0.98680249,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"46","issue":"1","first_page":"221","last_page":"230"},"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/T10756","display_name":"Estrogen and related hormone effects","score":0.9955000281333923,"subfield":{"id":"https://openalex.org/subfields/1311","display_name":"Genetics"},"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9818999767303467,"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/fragment-molecular-orbital","display_name":"Fragment molecular orbital","score":0.8599558472633362},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6846967339515686},{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.6455758810043335},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.6380568742752075},{"id":"https://openalex.org/keywords/protein\u2013ligand-docking","display_name":"Protein\u2013ligand docking","score":0.5852129459381104},{"id":"https://openalex.org/keywords/cluster","display_name":"Cluster (spacecraft)","score":0.5619518160820007},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.5551658272743225},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.5373427271842957},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.5041512250900269},{"id":"https://openalex.org/keywords/interaction-energy","display_name":"Interaction energy","score":0.46201932430267334},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4589269459247589},{"id":"https://openalex.org/keywords/cluster-analysis","display_name":"Cluster analysis","score":0.4283933639526367},{"id":"https://openalex.org/keywords/protein-ligand","display_name":"Protein ligand","score":0.41608306765556335},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.3829641342163086},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.3797067403793335},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.34327876567840576},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3375101089477539},{"id":"https://openalex.org/keywords/molecular-orbital","display_name":"Molecular orbital","score":0.31480562686920166},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.19509640336036682},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.15774154663085938},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1087455153465271},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.10696074366569519},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.08475396037101746}],"concepts":[{"id":"https://openalex.org/C105302883","wikidata":"https://www.wikidata.org/wiki/Q5477685","display_name":"Fragment molecular orbital","level":4,"score":0.8599558472633362},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6846967339515686},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.6455758810043335},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6380568742752075},{"id":"https://openalex.org/C77319485","wikidata":"https://www.wikidata.org/wiki/Q7251520","display_name":"Protein\u2013ligand docking","level":4,"score":0.5852129459381104},{"id":"https://openalex.org/C164866538","wikidata":"https://www.wikidata.org/wiki/Q367351","display_name":"Cluster (spacecraft)","level":2,"score":0.5619518160820007},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.5551658272743225},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.5373427271842957},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.5041512250900269},{"id":"https://openalex.org/C22499117","wikidata":"https://www.wikidata.org/wiki/Q2253702","display_name":"Interaction energy","level":3,"score":0.46201932430267334},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4589269459247589},{"id":"https://openalex.org/C73555534","wikidata":"https://www.wikidata.org/wiki/Q622825","display_name":"Cluster analysis","level":2,"score":0.4283933639526367},{"id":"https://openalex.org/C109095088","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Protein ligand","level":2,"score":0.41608306765556335},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3829641342163086},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3797067403793335},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.34327876567840576},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3375101089477539},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.31480562686920166},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.19509640336036682},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.15774154663085938},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1087455153465271},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.10696074366569519},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.08475396037101746},{"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/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","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":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","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":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007091","descriptor_name":"Image Processing, Computer-Assisted","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D007091","descriptor_name":"Image Processing, Computer-Assisted","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D007091","descriptor_name":"Image Processing, Computer-Assisted","qualifier_ui":"Q000379","qualifier_name":"methods","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":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017434","descriptor_name":"Protein Structure, Tertiary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017434","descriptor_name":"Protein Structure, Tertiary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017434","descriptor_name":"Protein Structure, Tertiary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D047628","descriptor_name":"Estrogen Receptor alpha","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D047628","descriptor_name":"Estrogen Receptor alpha","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D047628","descriptor_name":"Estrogen Receptor alpha","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D047628","descriptor_name":"Estrogen Receptor alpha","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D047628","descriptor_name":"Estrogen Receptor alpha","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D047628","descriptor_name":"Estrogen Receptor alpha","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci050262q","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci050262q","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:16426058","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16426058","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":[{"display_name":"Affordable and clean energy","score":0.49000000953674316,"id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320338075","display_name":"Core Research for Evolutional Science and Technology","ror":"https://ror.org/00097mb19"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":26,"referenced_works":["https://openalex.org/W1517566065","https://openalex.org/W1855950477","https://openalex.org/W1980949045","https://openalex.org/W1986318301","https://openalex.org/W1990137109","https://openalex.org/W1998613783","https://openalex.org/W2004997596","https://openalex.org/W2005685204","https://openalex.org/W2013238066","https://openalex.org/W2019285562","https://openalex.org/W2019322974","https://openalex.org/W2035292911","https://openalex.org/W2040496005","https://openalex.org/W2044482747","https://openalex.org/W2050456292","https://openalex.org/W2072868189","https://openalex.org/W2095148640","https://openalex.org/W2096729078","https://openalex.org/W2097233276","https://openalex.org/W2101738855","https://openalex.org/W2114779636","https://openalex.org/W2131260498","https://openalex.org/W2143482176","https://openalex.org/W2168491690","https://openalex.org/W2949243165","https://openalex.org/W4255833598"],"related_works":["https://openalex.org/W2336040088","https://openalex.org/W2208175234","https://openalex.org/W2422751523","https://openalex.org/W2100241209","https://openalex.org/W2027065525","https://openalex.org/W2001586003","https://openalex.org/W2067342068","https://openalex.org/W3015273333","https://openalex.org/W2750247885","https://openalex.org/W2970456185"],"abstract_inverted_index":{"We":[0,155],"have":[1,42,92],"developed":[2],"a":[3,70,94,124,131,135,159,196],"visualized":[4],"cluster":[5,95],"analysis":[6,96],"of":[7,15,18,26,73,80,110,116,127,138,162,164,195,202,218,222],"protein-ligand":[8],"interaction":[9,17,85,193],"(VISCANA)":[10],"that":[11,100,148],"analyzes":[12],"the":[13,16,19,24,67,74,98,104,114,139,153,165,192,203,211,219,226],"pattern":[14,194],"receptor":[20,168,204],"and":[21,83,150,198],"ligand":[22,31,197],"on":[23],"basis":[25],"quantum":[27],"theory":[28],"for":[29],"virtual":[30],"screening.":[32],"Kitaura":[33],"et":[34],"al.":[35],"(Chem.":[36],"Phys.":[37],"Lett.":[38],"1999,":[39],"312,":[40],"319-324.)":[41],"proposed":[43,93],"an":[44,117],"ab":[45],"initio":[46],"fragment":[47,81],"molecular":[48],"orbital":[49],"(FMO)":[50],"method":[51,133],"by":[52,78,120,141,215],"which":[53],"large":[54],"molecules":[55],"such":[56],"as":[57,103],"proteins":[58],"can":[59],"be":[60],"easily":[61],"treated":[62],"with":[63,134,146],"chemical":[64],"accuracy.":[65],"In":[66,88,206],"FMO":[68],"method,":[69],"total":[71],"energy":[72],"molecule":[75],"is":[76,101,122],"evaluated":[77],"summation":[79],"energies":[82,86],"interfragment":[84],"(IFIEs).":[87],"this":[89],"paper,":[90],"we":[91,129,179],"using":[97,177],"dissimilarity":[99],"defined":[102],"squared":[105],"Euclidean":[106],"distance":[107],"between":[108],"IFIEs":[109,140],"two":[111],"ligands.":[112],"Although":[113],"result":[115],"ordered":[118],"table":[119],"clustering":[121,132],"still":[123],"massive":[125],"collection":[126],"numbers,":[128],"combine":[130],"graphical":[136],"representation":[137],"representing":[142],"each":[143],"data":[144],"point":[145],"colors":[147],"quantitatively":[149],"qualitatively":[151],"reflect":[152],"IFIEs.":[154],"applied":[156],"VISCANA":[157,208],"to":[158,191],"docking":[160,213,227],"study":[161],"pharmacophores":[163],"human":[166],"estrogen":[167],"alpha":[169],"ligand-binding":[170],"domain":[171],"(57":[172],"amino":[173,199],"acid":[174,200],"residues).":[175],"By":[176],"VISCANA,":[178],"could":[180,209],"classify":[181],"even":[182],"structurally":[183],"different":[184],"ligands":[185],"into":[186],"functionally":[187],"similar":[188],"clusters":[189],"according":[190],"residues":[201],"protein.":[205],"addition,":[207],"estimate":[210],"correct":[212],"conformation":[214],"analyzing":[216],"patterns":[217],"receptor-ligand":[220],"interactions":[221],"some":[223],"conformations":[224],"through":[225],"calculation.":[228]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":12},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":23},{"year":2020,"cited_by_count":10},{"year":2019,"cited_by_count":6},{"year":2018,"cited_by_count":10},{"year":2017,"cited_by_count":6},{"year":2016,"cited_by_count":6},{"year":2015,"cited_by_count":6},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":5}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}