{"id":"https://openalex.org/W1975369978","doi":"https://doi.org/10.1007/s10822-013-9659-1","title":"Protein pocket and ligand shape comparison and its application in virtual screening","display_name":"Protein pocket and ligand shape comparison and its application in virtual screening","publication_year":2013,"publication_date":"2013-06-01","ids":{"openalex":"https://openalex.org/W1975369978","doi":"https://doi.org/10.1007/s10822-013-9659-1","mag":"1975369978","pmid":"https://pubmed.ncbi.nlm.nih.gov/23807262"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-013-9659-1","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-013-9659-1","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://serval.unil.ch/notice/serval:BIB_CEE455C0EFFA","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5009251187","display_name":"Matthias Wirth","orcid":"https://orcid.org/0000-0002-8340-0872"},"institutions":[{"id":"https://openalex.org/I4210113211","display_name":"Merck Serono (Switzerland)","ror":"https://ror.org/01vp49361","country_code":"CH","type":"company","lineage":["https://openalex.org/I164928964","https://openalex.org/I4210113211"]},{"id":"https://openalex.org/I97565354","display_name":"University of Lausanne","ror":"https://ror.org/019whta54","country_code":"CH","type":"education","lineage":["https://openalex.org/I97565354"]},{"id":"https://openalex.org/I862255436","display_name":"Merck Serono (Italy)","ror":"https://ror.org/01z6wpz16","country_code":"IT","type":"company","lineage":["https://openalex.org/I164928964","https://openalex.org/I862255436"]}],"countries":["CH","IT"],"is_corresponding":true,"raw_author_name":"Matthias Wirth","raw_affiliation_strings":["Computational Chemistry, Merck Serono S.A. Geneva, Chemin des Mines 9, 1202 Geneva, Switzerland. matthias.wirth@unil.ch","Merck Serono S.A. Geneva","UNIL Sorge-B\u00e2timent G\u00e9nopode"],"affiliations":[{"raw_affiliation_string":"Computational Chemistry, Merck Serono S.A. Geneva, Chemin des Mines 9, 1202 Geneva, Switzerland. matthias.wirth@unil.ch","institution_ids":["https://openalex.org/I4210113211"]},{"raw_affiliation_string":"Merck Serono S.A. Geneva","institution_ids":["https://openalex.org/I862255436"]},{"raw_affiliation_string":"UNIL Sorge-B\u00e2timent G\u00e9nopode","institution_ids":["https://openalex.org/I97565354"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5057416678","display_name":"Andrea Volkamer","orcid":"https://orcid.org/0000-0002-3760-580X"},"institutions":[{"id":"https://openalex.org/I159176309","display_name":"Universit\u00e4t Hamburg","ror":"https://ror.org/00g30e956","country_code":"DE","type":"education","lineage":["https://openalex.org/I159176309"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Andrea Volkamer","raw_affiliation_strings":["Center for Bioinformatics, University of Hamburg, Bundesstr. 43, 20146, Hamburg, Germany","UNIVERSITY OF HAMBURG"],"affiliations":[{"raw_affiliation_string":"Center for Bioinformatics, University of Hamburg, Bundesstr. 43, 20146, Hamburg, Germany","institution_ids":["https://openalex.org/I159176309"]},{"raw_affiliation_string":"UNIVERSITY OF HAMBURG","institution_ids":["https://openalex.org/I159176309"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5049236772","display_name":"Vincent Zoete","orcid":"https://orcid.org/0000-0002-2336-6537"},"institutions":[{"id":"https://openalex.org/I97565354","display_name":"University of Lausanne","ror":"https://ror.org/019whta54","country_code":"CH","type":"education","lineage":["https://openalex.org/I97565354"]},{"id":"https://openalex.org/I12708293","display_name":"SIB Swiss Institute of Bioinformatics","ror":"https://ror.org/002n09z45","country_code":"CH","type":"funder","lineage":["https://openalex.org/I12708293"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Vincent Zoete","raw_affiliation_strings":["Swiss Institute of Bioinformatics, Molecular Modelling Group, UNIL Sorge-B\u00e2timent G\u00e9nopode, 1015, Lausanne, Switzerland","UNIL Sorge-B\u00e2timent G\u00e9nopode"],"affiliations":[{"raw_affiliation_string":"Swiss Institute of Bioinformatics, Molecular Modelling Group, UNIL Sorge-B\u00e2timent G\u00e9nopode, 1015, Lausanne, Switzerland","institution_ids":["https://openalex.org/I12708293"]},{"raw_affiliation_string":"UNIL Sorge-B\u00e2timent G\u00e9nopode","institution_ids":["https://openalex.org/I97565354"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013173045","display_name":"Friedrich Rippmann","orcid":"https://orcid.org/0000-0002-4604-9251"},"institutions":[{"id":"https://openalex.org/I862255436","display_name":"Merck Serono (Italy)","ror":"https://ror.org/01z6wpz16","country_code":"IT","type":"company","lineage":["https://openalex.org/I164928964","https://openalex.org/I862255436"]},{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE","IT"],"is_corresponding":false,"raw_author_name":"Friedrich Rippmann","raw_affiliation_strings":["Global Computational Chemistry, Merck KGaA, Merck Serono, Frankfurter Str. 250, 64293, Darmstadt, Germany","Merck KGaA, Merck Serono"],"affiliations":[{"raw_affiliation_string":"Global Computational Chemistry, Merck KGaA, Merck Serono, Frankfurter Str. 250, 64293, Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]},{"raw_affiliation_string":"Merck KGaA, Merck Serono","institution_ids":["https://openalex.org/I862255436"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009968141","display_name":"Olivier Michielin","orcid":"https://orcid.org/0000-0003-4926-6355"},"institutions":[{"id":"https://openalex.org/I97565354","display_name":"University of Lausanne","ror":"https://ror.org/019whta54","country_code":"CH","type":"education","lineage":["https://openalex.org/I97565354"]},{"id":"https://openalex.org/I12708293","display_name":"SIB Swiss Institute of Bioinformatics","ror":"https://ror.org/002n09z45","country_code":"CH","type":"funder","lineage":["https://openalex.org/I12708293"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Olivier Michielin","raw_affiliation_strings":["Swiss Institute of Bioinformatics, Molecular Modelling Group, UNIL Sorge-B\u00e2timent G\u00e9nopode, 1015, Lausanne, Switzerland","UNIL Sorge-B\u00e2timent G\u00e9nopode"],"affiliations":[{"raw_affiliation_string":"Swiss Institute of Bioinformatics, Molecular Modelling Group, UNIL Sorge-B\u00e2timent G\u00e9nopode, 1015, Lausanne, Switzerland","institution_ids":["https://openalex.org/I12708293"]},{"raw_affiliation_string":"UNIL Sorge-B\u00e2timent G\u00e9nopode","institution_ids":["https://openalex.org/I97565354"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083205378","display_name":"Matthias Rarey","orcid":"https://orcid.org/0000-0002-9553-6531"},"institutions":[{"id":"https://openalex.org/I159176309","display_name":"Universit\u00e4t Hamburg","ror":"https://ror.org/00g30e956","country_code":"DE","type":"education","lineage":["https://openalex.org/I159176309"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Matthias Rarey","raw_affiliation_strings":["Center for Bioinformatics, University of Hamburg, Bundesstr. 43, 20146, Hamburg, Germany","UNIVERSITY OF HAMBURG"],"affiliations":[{"raw_affiliation_string":"Center for Bioinformatics, University of Hamburg, Bundesstr. 43, 20146, Hamburg, Germany","institution_ids":["https://openalex.org/I159176309"]},{"raw_affiliation_string":"UNIVERSITY OF HAMBURG","institution_ids":["https://openalex.org/I159176309"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5053565414","display_name":"Wolfgang Sauer","orcid":"https://orcid.org/0000-0002-4587-249X"},"institutions":[{"id":"https://openalex.org/I4210113211","display_name":"Merck Serono (Switzerland)","ror":"https://ror.org/01vp49361","country_code":"CH","type":"company","lineage":["https://openalex.org/I164928964","https://openalex.org/I4210113211"]},{"id":"https://openalex.org/I862255436","display_name":"Merck Serono (Italy)","ror":"https://ror.org/01z6wpz16","country_code":"IT","type":"company","lineage":["https://openalex.org/I164928964","https://openalex.org/I862255436"]}],"countries":["CH","IT"],"is_corresponding":false,"raw_author_name":"Wolfgang H. B. Sauer","raw_affiliation_strings":["Computational Chemistry, Merck Serono S.A. Geneva, Chemin des Mines 9, 1202, Geneva, Switzerland","MERCK SERONO S.A. GENEVA"],"affiliations":[{"raw_affiliation_string":"Computational Chemistry, Merck Serono S.A. Geneva, Chemin des Mines 9, 1202, Geneva, Switzerland","institution_ids":["https://openalex.org/I4210113211"]},{"raw_affiliation_string":"MERCK SERONO S.A. GENEVA","institution_ids":["https://openalex.org/I862255436"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5009251187"],"corresponding_institution_ids":["https://openalex.org/I4210113211","https://openalex.org/I862255436","https://openalex.org/I97565354"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":6.2878,"has_fulltext":true,"cited_by_count":38,"citation_normalized_percentile":{"value":0.96687652,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"27","issue":"6","first_page":"511","last_page":"524"},"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9994999766349792,"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/T11162","display_name":"Enzyme Structure and Function","score":0.9987000226974487,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/ellipsoid","display_name":"Ellipsoid","score":0.6205535531044006},{"id":"https://openalex.org/keywords/principal-axis-theorem","display_name":"Principal axis theorem","score":0.5723497867584229},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.5464840531349182},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.4872857332229614},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4837634563446045},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.47367388010025024},{"id":"https://openalex.org/keywords/shape-analysis","display_name":"Shape analysis (program analysis)","score":0.4597475826740265},{"id":"https://openalex.org/keywords/pairwise-comparison","display_name":"Pairwise comparison","score":0.4495601952075958},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.43893080949783325},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.35153061151504517},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3427565097808838},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3067661225795746},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.28758707642555237},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.28001517057418823},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.2061963677406311},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.15519198775291443},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.13664990663528442},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.12806513905525208}],"concepts":[{"id":"https://openalex.org/C57489055","wikidata":"https://www.wikidata.org/wiki/Q190046","display_name":"Ellipsoid","level":2,"score":0.6205535531044006},{"id":"https://openalex.org/C161326058","wikidata":"https://www.wikidata.org/wiki/Q7245073","display_name":"Principal axis theorem","level":2,"score":0.5723497867584229},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.5464840531349182},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.4872857332229614},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4837634563446045},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.47367388010025024},{"id":"https://openalex.org/C112604564","wikidata":"https://www.wikidata.org/wiki/Q7489226","display_name":"Shape analysis (program analysis)","level":3,"score":0.4597475826740265},{"id":"https://openalex.org/C184898388","wikidata":"https://www.wikidata.org/wiki/Q1435712","display_name":"Pairwise comparison","level":2,"score":0.4495601952075958},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.43893080949783325},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.35153061151504517},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3427565097808838},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3067661225795746},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.28758707642555237},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.28001517057418823},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.2061963677406311},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.15519198775291443},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.13664990663528442},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.12806513905525208},{"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/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0},{"id":"https://openalex.org/C97686452","wikidata":"https://www.wikidata.org/wiki/Q7604153","display_name":"Static analysis","level":2,"score":0.0},{"id":"https://openalex.org/C1276947","wikidata":"https://www.wikidata.org/wiki/Q333","display_name":"Astronomy","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"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":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008024","descriptor_name":"Ligands","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":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","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":true},{"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":"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":"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":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":5,"locations":[{"id":"doi:10.1007/s10822-013-9659-1","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-013-9659-1","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:23807262","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23807262","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 computer-aided molecular design","raw_type":null},{"id":"pmh:oai:serval.unil.ch:BIB_CEE455C0EFFA","is_oa":true,"landing_page_url":"https://serval.unil.ch/notice/serval:BIB_CEE455C0EFFA","pdf_url":null,"source":{"id":"https://openalex.org/S4306401797","display_name":"SERVAL (Universit\u00e9 de Lausanne)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210093590","host_organization_name":"Swiss School of Archaeology in Greece","host_organization_lineage":["https://openalex.org/I4210093590"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-aided Molecular Design, vol. 27, no. 6, pp. 511-524","raw_type":"info:eu-repo/semantics/publishedVersion"},{"id":"pmh:oai:iris.unil.ch:iris/142044","is_oa":true,"landing_page_url":"https://iris.unil.ch/handle/iris/142044","pdf_url":"https://iris.unil.ch/bitstreams/7aaba889-850e-42d9-bd5d-8bedbe78ce80/download","source":{"id":"https://openalex.org/S7407055444","display_name":"IRIS","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"journal article"},{"id":"pmh:oai:doc.rero.ch:321238","is_oa":false,"landing_page_url":null,"pdf_url":null,"source":{"id":"https://openalex.org/S4306400148","display_name":"reroDoc Digital Library","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":""}],"best_oa_location":{"id":"pmh:oai:serval.unil.ch:BIB_CEE455C0EFFA","is_oa":true,"landing_page_url":"https://serval.unil.ch/notice/serval:BIB_CEE455C0EFFA","pdf_url":null,"source":{"id":"https://openalex.org/S4306401797","display_name":"SERVAL (Universit\u00e9 de Lausanne)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210093590","host_organization_name":"Swiss School of Archaeology in Greece","host_organization_lineage":["https://openalex.org/I4210093590"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-aided Molecular Design, vol. 27, no. 6, pp. 511-524","raw_type":"info:eu-repo/semantics/publishedVersion"},"sustainable_development_goals":[{"score":0.6600000262260437,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"awards":[{"id":"https://openalex.org/G4793046216","display_name":null,"funder_award_id":"PhD fellowship","funder_id":"https://openalex.org/F4320321114","funder_display_name":"Bundesministerium f\u00fcr Bildung und Forschung"}],"funders":[{"id":"https://openalex.org/F4320321114","display_name":"Bundesministerium f\u00fcr Bildung und Forschung","ror":"https://ror.org/04pz7b180"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":38,"referenced_works":["https://openalex.org/W1968278549","https://openalex.org/W1970799005","https://openalex.org/W1974638435","https://openalex.org/W1979414133","https://openalex.org/W1981064967","https://openalex.org/W1985588649","https://openalex.org/W2022321356","https://openalex.org/W2031168104","https://openalex.org/W2037167896","https://openalex.org/W2041767096","https://openalex.org/W2049028562","https://openalex.org/W2049894936","https://openalex.org/W2057350662","https://openalex.org/W2060153789","https://openalex.org/W2068187115","https://openalex.org/W2072890254","https://openalex.org/W2075016969","https://openalex.org/W2075186867","https://openalex.org/W2078374001","https://openalex.org/W2092015897","https://openalex.org/W2092285329","https://openalex.org/W2092631328","https://openalex.org/W2093426296","https://openalex.org/W2096541451","https://openalex.org/W2096739999","https://openalex.org/W2105902442","https://openalex.org/W2112946416","https://openalex.org/W2119470100","https://openalex.org/W2125600555","https://openalex.org/W2125792789","https://openalex.org/W2127073449","https://openalex.org/W2127760066","https://openalex.org/W2130479394","https://openalex.org/W2147421370","https://openalex.org/W2152249789","https://openalex.org/W2168941972","https://openalex.org/W2197008132","https://openalex.org/W2208175234"],"related_works":["https://openalex.org/W4206086401","https://openalex.org/W1969207740","https://openalex.org/W2060439713","https://openalex.org/W2004967042","https://openalex.org/W2066570442","https://openalex.org/W2011992060","https://openalex.org/W4380988010","https://openalex.org/W2035771421","https://openalex.org/W1974221452","https://openalex.org/W4231820367"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":9},{"year":2020,"cited_by_count":4},{"year":2018,"cited_by_count":1},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":8},{"year":2014,"cited_by_count":5},{"year":2013,"cited_by_count":1}],"updated_date":"2026-04-10T15:06:20.359241","created_date":"2025-10-10T00:00:00"}
