{"id":"https://openalex.org/W2900621471","doi":"https://doi.org/10.1007/s10822-018-0176-0","title":"Monte Carlo on the manifold and MD refinement for binding pose prediction of protein\u2013ligand complexes: 2017 D3R Grand Challenge","display_name":"Monte Carlo on the manifold and MD refinement for binding pose prediction of protein\u2013ligand complexes: 2017 D3R Grand Challenge","publication_year":2018,"publication_date":"2018-11-11","ids":{"openalex":"https://openalex.org/W2900621471","doi":"https://doi.org/10.1007/s10822-018-0176-0","mag":"2900621471","pmid":"https://pubmed.ncbi.nlm.nih.gov/30421350"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-018-0176-0","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-018-0176-0","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://www.ncbi.nlm.nih.gov/pmc/articles/6816043","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5035140890","display_name":"Mikhail Ignatov","orcid":"https://orcid.org/0000-0003-3719-9212"},"institutions":[{"id":"https://openalex.org/I4210142642","display_name":"Institute for Computer Aided Design","ror":"https://ror.org/048amsp50","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210124601","https://openalex.org/I4210142642"]},{"id":"https://openalex.org/I59553526","display_name":"Stony Brook University","ror":"https://ror.org/05qghxh33","country_code":"US","type":"education","lineage":["https://openalex.org/I59553526"]}],"countries":["RU","US"],"is_corresponding":true,"raw_author_name":"Mikhail Ignatov","raw_affiliation_strings":["Department of Applied Mathematics and Statistics, Stony Brook University, Stony Brook, NY, USA","Institute for Advanced Computational Sciences, Stony Brook University, Stony Brook, NY, USA","Institute for Computer-Aided Design, Russian Academy of Sciences, Moscow, Russia","Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY, USA"],"affiliations":[{"raw_affiliation_string":"Department of Applied Mathematics and Statistics, Stony Brook University, Stony Brook, NY, USA","institution_ids":["https://openalex.org/I59553526"]},{"raw_affiliation_string":"Institute for Advanced Computational Sciences, Stony Brook University, Stony Brook, NY, USA","institution_ids":["https://openalex.org/I59553526"]},{"raw_affiliation_string":"Institute for Computer-Aided Design, Russian Academy of Sciences, Moscow, Russia","institution_ids":["https://openalex.org/I4210142642"]},{"raw_affiliation_string":"Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY, USA","institution_ids":["https://openalex.org/I59553526"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100331575","display_name":"Cong Liu","orcid":"https://orcid.org/0000-0002-1687-2220"},"institutions":[{"id":"https://openalex.org/I59553526","display_name":"Stony Brook University","ror":"https://ror.org/05qghxh33","country_code":"US","type":"education","lineage":["https://openalex.org/I59553526"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Cong Liu","raw_affiliation_strings":["Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY, USA"],"affiliations":[{"raw_affiliation_string":"Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY, USA","institution_ids":["https://openalex.org/I59553526"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029901108","display_name":"Andrey Alekseenko","orcid":"https://orcid.org/0000-0003-4906-7241"},"institutions":[{"id":"https://openalex.org/I4210116741","display_name":"Innopolis University","ror":"https://ror.org/02b7jh107","country_code":"RU","type":"education","lineage":["https://openalex.org/I4210116741"]},{"id":"https://openalex.org/I4210142642","display_name":"Institute for Computer Aided Design","ror":"https://ror.org/048amsp50","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210124601","https://openalex.org/I4210142642"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Andrey Alekseenko","raw_affiliation_strings":["Innopolis University, Innopolis, Russia","Institute for Computer-Aided Design, Russian Academy of Sciences, Moscow, Russia"],"affiliations":[{"raw_affiliation_string":"Innopolis University, Innopolis, Russia","institution_ids":["https://openalex.org/I4210116741"]},{"raw_affiliation_string":"Institute for Computer-Aided Design, Russian Academy of Sciences, Moscow, Russia","institution_ids":["https://openalex.org/I4210142642"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000093448","display_name":"Zhuyezi Sun","orcid":null},"institutions":[{"id":"https://openalex.org/I111088046","display_name":"Boston University","ror":"https://ror.org/05qwgg493","country_code":"US","type":"education","lineage":["https://openalex.org/I111088046"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Zhuyezi Sun","raw_affiliation_strings":["Department of Biomedical Engineering, Boston University, Boston, MA, USA"],"affiliations":[{"raw_affiliation_string":"Department of Biomedical Engineering, Boston University, Boston, MA, USA","institution_ids":["https://openalex.org/I111088046"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025340121","display_name":"Dzmitry Padhorny","orcid":"https://orcid.org/0000-0002-7840-8677"},"institutions":[{"id":"https://openalex.org/I4210142642","display_name":"Institute for Computer Aided Design","ror":"https://ror.org/048amsp50","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210124601","https://openalex.org/I4210142642"]},{"id":"https://openalex.org/I59553526","display_name":"Stony Brook University","ror":"https://ror.org/05qghxh33","country_code":"US","type":"education","lineage":["https://openalex.org/I59553526"]}],"countries":["RU","US"],"is_corresponding":false,"raw_author_name":"Dzmitry Padhorny","raw_affiliation_strings":["Department of Applied Mathematics and Statistics, Stony Brook University, Stony Brook, NY, USA","Institute for Advanced Computational Sciences, Stony Brook University, Stony Brook, NY, USA","Institute for Computer-Aided Design, Russian Academy of Sciences, Moscow, Russia","Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY, USA"],"affiliations":[{"raw_affiliation_string":"Department of Applied Mathematics and Statistics, Stony Brook University, Stony Brook, NY, USA","institution_ids":["https://openalex.org/I59553526"]},{"raw_affiliation_string":"Institute for Advanced Computational Sciences, Stony Brook University, Stony Brook, NY, USA","institution_ids":["https://openalex.org/I59553526"]},{"raw_affiliation_string":"Institute for Computer-Aided Design, Russian Academy of Sciences, Moscow, Russia","institution_ids":["https://openalex.org/I4210142642"]},{"raw_affiliation_string":"Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY, USA","institution_ids":["https://openalex.org/I59553526"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5057692775","display_name":"Sergei Kotelnikov","orcid":"https://orcid.org/0000-0001-9400-101X"},"institutions":[{"id":"https://openalex.org/I153845743","display_name":"Moscow Institute of Physics and Technology","ror":"https://ror.org/00v0z9322","country_code":"RU","type":"education","lineage":["https://openalex.org/I153845743"]},{"id":"https://openalex.org/I4210142642","display_name":"Institute for Computer Aided Design","ror":"https://ror.org/048amsp50","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210124601","https://openalex.org/I4210142642"]},{"id":"https://openalex.org/I59553526","display_name":"Stony Brook University","ror":"https://ror.org/05qghxh33","country_code":"US","type":"education","lineage":["https://openalex.org/I59553526"]}],"countries":["RU","US"],"is_corresponding":false,"raw_author_name":"Sergei Kotelnikov","raw_affiliation_strings":["Department of Applied Mathematics and Statistics, Stony Brook University, Stony Brook, NY, USA","Institute for Advanced Computational Sciences, Stony Brook University, Stony Brook, NY, USA","Institute for Computer-Aided Design, Russian Academy of Sciences, Moscow, Russia","Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY, USA","Moscow Institute of Physics and Technology, Moscow, Russia"],"affiliations":[{"raw_affiliation_string":"Department of Applied Mathematics and Statistics, Stony Brook University, Stony Brook, NY, USA","institution_ids":["https://openalex.org/I59553526"]},{"raw_affiliation_string":"Institute for Advanced Computational Sciences, Stony Brook University, Stony Brook, NY, USA","institution_ids":["https://openalex.org/I59553526"]},{"raw_affiliation_string":"Institute for Computer-Aided Design, Russian Academy of Sciences, Moscow, Russia","institution_ids":["https://openalex.org/I4210142642"]},{"raw_affiliation_string":"Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY, USA","institution_ids":["https://openalex.org/I59553526"]},{"raw_affiliation_string":"Moscow Institute of Physics and Technology, Moscow, Russia","institution_ids":["https://openalex.org/I153845743"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023323596","display_name":"Andrey Kazennov","orcid":"https://orcid.org/0000-0003-3736-1240"},"institutions":[{"id":"https://openalex.org/I153845743","display_name":"Moscow Institute of Physics and Technology","ror":"https://ror.org/00v0z9322","country_code":"RU","type":"education","lineage":["https://openalex.org/I153845743"]},{"id":"https://openalex.org/I4210142642","display_name":"Institute for Computer Aided Design","ror":"https://ror.org/048amsp50","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210124601","https://openalex.org/I4210142642"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Andrey Kazennov","raw_affiliation_strings":["Institute for Computer-Aided Design, Russian Academy of Sciences, Moscow, Russia","Moscow Institute of Physics and Technology, Moscow, Russia"],"affiliations":[{"raw_affiliation_string":"Institute for Computer-Aided Design, Russian Academy of Sciences, Moscow, Russia","institution_ids":["https://openalex.org/I4210142642"]},{"raw_affiliation_string":"Moscow Institute of Physics and Technology, Moscow, Russia","institution_ids":["https://openalex.org/I153845743"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007563709","display_name":"Ivan Grebenkin","orcid":null},"institutions":[{"id":"https://openalex.org/I4210116741","display_name":"Innopolis University","ror":"https://ror.org/02b7jh107","country_code":"RU","type":"education","lineage":["https://openalex.org/I4210116741"]},{"id":"https://openalex.org/I4210142642","display_name":"Institute for Computer Aided Design","ror":"https://ror.org/048amsp50","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210124601","https://openalex.org/I4210142642"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Ivan Grebenkin","raw_affiliation_strings":["Innopolis University, Innopolis, Russia","Institute for Computer-Aided Design, Russian Academy of Sciences, Moscow, Russia"],"affiliations":[{"raw_affiliation_string":"Innopolis University, Innopolis, Russia","institution_ids":["https://openalex.org/I4210116741"]},{"raw_affiliation_string":"Institute for Computer-Aided Design, Russian Academy of Sciences, Moscow, Russia","institution_ids":["https://openalex.org/I4210142642"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077533023","display_name":"Yaroslav Kholodov","orcid":"https://orcid.org/0000-0003-2466-1594"},"institutions":[{"id":"https://openalex.org/I4210116741","display_name":"Innopolis University","ror":"https://ror.org/02b7jh107","country_code":"RU","type":"education","lineage":["https://openalex.org/I4210116741"]},{"id":"https://openalex.org/I4210142642","display_name":"Institute for Computer Aided Design","ror":"https://ror.org/048amsp50","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210124601","https://openalex.org/I4210142642"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Yaroslav Kholodov","raw_affiliation_strings":["Innopolis University, Innopolis, Russia","Institute for Computer-Aided Design, Russian Academy of Sciences, Moscow, Russia"],"affiliations":[{"raw_affiliation_string":"Innopolis University, Innopolis, Russia","institution_ids":["https://openalex.org/I4210116741"]},{"raw_affiliation_string":"Institute for Computer-Aided Design, Russian Academy of Sciences, Moscow, Russia","institution_ids":["https://openalex.org/I4210142642"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006627706","display_name":"Istvan Kolosvari","orcid":null},"institutions":[{"id":"https://openalex.org/I111088046","display_name":"Boston University","ror":"https://ror.org/05qwgg493","country_code":"US","type":"education","lineage":["https://openalex.org/I111088046"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Istvan Kolosvari","raw_affiliation_strings":["Department of Biomedical Engineering, Boston University, Boston, MA, USA"],"affiliations":[{"raw_affiliation_string":"Department of Biomedical Engineering, Boston University, Boston, MA, USA","institution_ids":["https://openalex.org/I111088046"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063704705","display_name":"Alberto P\u00e9rez","orcid":"https://orcid.org/0000-0002-5054-5338"},"institutions":[{"id":"https://openalex.org/I59553526","display_name":"Stony Brook University","ror":"https://ror.org/05qghxh33","country_code":"US","type":"education","lineage":["https://openalex.org/I59553526"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Alberto Perez","raw_affiliation_strings":["Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY, USA"],"affiliations":[{"raw_affiliation_string":"Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY, USA","institution_ids":["https://openalex.org/I59553526"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013305919","display_name":"Ken A. Dill","orcid":"https://orcid.org/0000-0002-2390-2002"},"institutions":[{"id":"https://openalex.org/I59553526","display_name":"Stony Brook University","ror":"https://ror.org/05qghxh33","country_code":"US","type":"education","lineage":["https://openalex.org/I59553526"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ken Dill","raw_affiliation_strings":["Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY, USA"],"affiliations":[{"raw_affiliation_string":"Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY, USA","institution_ids":["https://openalex.org/I59553526"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5060147489","display_name":"Dima Kozakov","orcid":"https://orcid.org/0000-0003-0464-4500"},"institutions":[{"id":"https://openalex.org/I59553526","display_name":"Stony Brook University","ror":"https://ror.org/05qghxh33","country_code":"US","type":"education","lineage":["https://openalex.org/I59553526"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Dima Kozakov","raw_affiliation_strings":["Department of Applied Mathematics and Statistics, Stony Brook University, Stony Brook, NY, USA. midas@laufercenter.org","Institute for Advanced Computational Sciences, Stony Brook University, Stony Brook, NY, USA. midas@laufercenter.org","Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY, USA. midas@laufercenter.org","Institute for Advanced Computational Sciences, Stony Brook University, Stony Brook, NY, USA"],"affiliations":[{"raw_affiliation_string":"Department of Applied Mathematics and Statistics, Stony Brook University, Stony Brook, NY, USA. midas@laufercenter.org","institution_ids":["https://openalex.org/I59553526"]},{"raw_affiliation_string":"Institute for Advanced Computational Sciences, Stony Brook University, Stony Brook, NY, USA. midas@laufercenter.org","institution_ids":["https://openalex.org/I59553526"]},{"raw_affiliation_string":"Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY, USA. midas@laufercenter.org","institution_ids":["https://openalex.org/I59553526"]},{"raw_affiliation_string":"Institute for Advanced Computational Sciences, Stony Brook University, Stony Brook, NY, USA","institution_ids":["https://openalex.org/I59553526"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":13,"corresponding_author_ids":["https://openalex.org/A5035140890"],"corresponding_institution_ids":["https://openalex.org/I4210142642","https://openalex.org/I59553526"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":2.5644,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.91131235,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"33","issue":"1","first_page":"119","last_page":"127"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9993000030517578,"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":0.9993000030517578,"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":0.9987999796867371,"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/T10521","display_name":"RNA and protein synthesis mechanisms","score":0.9948999881744385,"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/monte-carlo-method","display_name":"Monte Carlo method","score":0.720840573310852},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.6935238242149353},{"id":"https://openalex.org/keywords/energy-minimization","display_name":"Energy minimization","score":0.5687367916107178},{"id":"https://openalex.org/keywords/protein\u2013ligand-docking","display_name":"Protein\u2013ligand docking","score":0.49416545033454895},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.48244982957839966},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.42196768522262573},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.40354642271995544},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.36789992451667786},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.3229180872440338},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.22490167617797852},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.1882917582988739},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.17461815476417542},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.08659669756889343}],"concepts":[{"id":"https://openalex.org/C19499675","wikidata":"https://www.wikidata.org/wiki/Q232207","display_name":"Monte Carlo method","level":2,"score":0.720840573310852},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6935238242149353},{"id":"https://openalex.org/C14961307","wikidata":"https://www.wikidata.org/wiki/Q5377176","display_name":"Energy minimization","level":2,"score":0.5687367916107178},{"id":"https://openalex.org/C77319485","wikidata":"https://www.wikidata.org/wiki/Q7251520","display_name":"Protein\u2013ligand docking","level":4,"score":0.49416545033454895},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.48244982957839966},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.42196768522262573},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.40354642271995544},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.36789992451667786},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.3229180872440338},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.22490167617797852},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.1882917582988739},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.17461815476417542},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.08659669756889343},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","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":"D002403","descriptor_name":"Cathepsins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D002403","descriptor_name":"Cathepsins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D002403","descriptor_name":"Cathepsins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","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":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009010","descriptor_name":"Monte Carlo Method","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D009010","descriptor_name":"Monte Carlo Method","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D009010","descriptor_name":"Monte Carlo Method","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":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","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":"D018360","descriptor_name":"Crystallography, X-Ray","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":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1007/s10822-018-0176-0","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-018-0176-0","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:30421350","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30421350","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:escholarship.org:ark:/13030/qt8n5345xx","is_oa":false,"landing_page_url":"https://escholarship.org/uc/item/8n5345xx","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Computer-Aided Molecular Design, vol 33, iss 1","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:6816043","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/6816043","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Comput Aided Mol Des","raw_type":"Text"}],"best_oa_location":{"id":"pmh:oai:pubmedcentral.nih.gov:6816043","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/6816043","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Comput Aided Mol Des","raw_type":"Text"},"sustainable_development_goals":[{"display_name":"Affordable and clean energy","score":0.8799999952316284,"id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320324099","display_name":"Russian Science Foundation","ror":"https://ror.org/03y2gwe85"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":28,"referenced_works":["https://openalex.org/W1673310716","https://openalex.org/W1965461938","https://openalex.org/W1968982597","https://openalex.org/W1976499671","https://openalex.org/W1981225934","https://openalex.org/W2037535298","https://openalex.org/W2051434435","https://openalex.org/W2052789270","https://openalex.org/W2055043387","https://openalex.org/W2065101872","https://openalex.org/W2071596061","https://openalex.org/W2072683434","https://openalex.org/W2097031841","https://openalex.org/W2102174621","https://openalex.org/W2103994532","https://openalex.org/W2123356345","https://openalex.org/W2134967712","https://openalex.org/W2136503823","https://openalex.org/W2147993766","https://openalex.org/W2153228625","https://openalex.org/W2330294152","https://openalex.org/W2364255377","https://openalex.org/W2404280981","https://openalex.org/W2528096569","https://openalex.org/W2564621143","https://openalex.org/W2566072464","https://openalex.org/W2766508777","https://openalex.org/W3149078497"],"related_works":["https://openalex.org/W1581147483","https://openalex.org/W4310018788","https://openalex.org/W2329052364","https://openalex.org/W2417162538","https://openalex.org/W1567411871","https://openalex.org/W2162967120","https://openalex.org/W2221759783","https://openalex.org/W2301625241","https://openalex.org/W2794807012","https://openalex.org/W2553094381"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":6}],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}
