{"id":"https://openalex.org/W3048377799","doi":"https://doi.org/10.1021/acs.jcim.0c00303","title":"vsFilt: A Tool to Improve Virtual Screening by Structural Filtration of Docking Poses","display_name":"vsFilt: A Tool to Improve Virtual Screening by Structural Filtration of Docking Poses","publication_year":2020,"publication_date":"2020-08-11","ids":{"openalex":"https://openalex.org/W3048377799","doi":"https://doi.org/10.1021/acs.jcim.0c00303","mag":"3048377799","pmid":"https://pubmed.ncbi.nlm.nih.gov/32786509"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c00303","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00303","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/A5080868566","display_name":"I. V. Gushchina","orcid":null},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Irina\nV. Gushchina","raw_affiliation_strings":["Lomonosov Moscow State University, Belozersky Institute of Physicochemical Biology , Lenin hills 1, bldg. 40 , ,","Lomonosov Moscow State University, Belozersky Institute of Physicochemical Biology, Lenin hills 1, bldg. 40, 119991 Moscow, Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Lomonosov Moscow State University, Belozersky Institute of Physicochemical Biology , Lenin hills 1, bldg. 40 , ,","institution_ids":["https://openalex.org/I19880235"]},{"raw_affiliation_string":"Lomonosov Moscow State University, Belozersky Institute of Physicochemical Biology, Lenin hills 1, bldg. 40, 119991 Moscow, Russia","institution_ids":["https://openalex.org/I19880235"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054238007","display_name":"Aleksandra M. Polenova","orcid":null},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]},{"id":"https://openalex.org/I4210150146","display_name":"Moscow State University","ror":"https://ror.org/050a13t43","country_code":"TJ","type":"education","lineage":["https://openalex.org/I4210150146"]}],"countries":["RU","TJ"],"is_corresponding":false,"raw_author_name":"Aleksandra M. Polenova","raw_affiliation_strings":["Lomonosov Moscow State University, Faculty of Medicine , Lomonosov Ave. 27, bldg. 1 , ,","Lomonosov Moscow State University, Faculty of Medicine, Lomonosov Ave. 27, bldg. 1, 119991 Moscow, Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Lomonosov Moscow State University, Faculty of Medicine , Lomonosov Ave. 27, bldg. 1 , ,","institution_ids":["https://openalex.org/I4210150146"]},{"raw_affiliation_string":"Lomonosov Moscow State University, Faculty of Medicine, Lomonosov Ave. 27, bldg. 1, 119991 Moscow, Russia","institution_ids":["https://openalex.org/I19880235"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028479633","display_name":"Dmitry Suplatov","orcid":"https://orcid.org/0000-0002-7054-3487"},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Dmitry A. Suplatov","raw_affiliation_strings":["Lomonosov Moscow State University, Belozersky Institute of Physicochemical Biology , Lenin hills 1, bldg. 40 , ,","Lomonosov Moscow State University, Belozersky Institute of Physicochemical Biology, Lenin hills 1, bldg. 40, 119991 Moscow, Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Lomonosov Moscow State University, Belozersky Institute of Physicochemical Biology , Lenin hills 1, bldg. 40 , ,","institution_ids":["https://openalex.org/I19880235"]},{"raw_affiliation_string":"Lomonosov Moscow State University, Belozersky Institute of Physicochemical Biology, Lenin hills 1, bldg. 40, 119991 Moscow, Russia","institution_ids":["https://openalex.org/I19880235"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033744508","display_name":"Vytas K. \u0160vedas","orcid":"https://orcid.org/0000-0002-1664-0307"},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Vytas K. S\u030cvedas","raw_affiliation_strings":["Lomonosov Moscow State University, Belozersky Institute of Physicochemical Biology , Lenin hills 1, bldg. 40 , ,","Lomonosov Moscow State University, Belozersky Institute of Physicochemical Biology, Lenin hills 1, bldg. 40, 119991 Moscow, Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Lomonosov Moscow State University, Belozersky Institute of Physicochemical Biology , Lenin hills 1, bldg. 40 , ,","institution_ids":["https://openalex.org/I19880235"]},{"raw_affiliation_string":"Lomonosov Moscow State University, Belozersky Institute of Physicochemical Biology, Lenin hills 1, bldg. 40, 119991 Moscow, Russia","institution_ids":["https://openalex.org/I19880235"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5068836882","display_name":"D. K. Nilov","orcid":"https://orcid.org/0000-0002-5067-7939"},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":true,"raw_author_name":"Dmitry K. Nilov","raw_affiliation_strings":["Lomonosov Moscow State University, Belozersky Institute of Physicochemical Biology , Lenin hills 1, bldg. 40 , ,","Lomonosov Moscow State University, Belozersky Institute of Physicochemical Biology, Lenin hills 1, bldg. 40, 119991 Moscow, Russia"],"raw_orcid":"https://orcid.org/0000-0002-5067-7939","affiliations":[{"raw_affiliation_string":"Lomonosov Moscow State University, Belozersky Institute of Physicochemical Biology , Lenin hills 1, bldg. 40 , ,","institution_ids":["https://openalex.org/I19880235"]},{"raw_affiliation_string":"Lomonosov Moscow State University, Belozersky Institute of Physicochemical Biology, Lenin hills 1, bldg. 40, 119991 Moscow, Russia","institution_ids":["https://openalex.org/I19880235"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5068836882"],"corresponding_institution_ids":["https://openalex.org/I19880235"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":0.7622,"has_fulltext":false,"cited_by_count":13,"citation_normalized_percentile":{"value":0.72843637,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"60","issue":"8","first_page":"3692","last_page":"3696"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11914","display_name":"PARP inhibition in cancer therapy","score":0.9976000189781189,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T11914","display_name":"PARP inhibition in cancer therapy","score":0.9976000189781189,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9890000224113464,"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/T12859","display_name":"Cell Image Analysis Techniques","score":0.97079998254776,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"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/virtual-screening","display_name":"Virtual screening","score":0.7643358111381531},{"id":"https://openalex.org/keywords/stacking","display_name":"Stacking","score":0.7641537189483643},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.6757106781005859},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.6188456416130066},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5308141708374023},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.45532894134521484},{"id":"https://openalex.org/keywords/web-server","display_name":"Web server","score":0.4326986074447632},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.3780282437801361},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3516012728214264},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.234431654214859},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.21271413564682007},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.18639543652534485},{"id":"https://openalex.org/keywords/the-internet","display_name":"The Internet","score":0.12463876605033875},{"id":"https://openalex.org/keywords/world-wide-web","display_name":"World Wide Web","score":0.11934182047843933},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.10900169610977173},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.07940614223480225}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.7643358111381531},{"id":"https://openalex.org/C33347731","wikidata":"https://www.wikidata.org/wiki/Q285210","display_name":"Stacking","level":2,"score":0.7641537189483643},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6757106781005859},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.6188456416130066},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5308141708374023},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.45532894134521484},{"id":"https://openalex.org/C11392498","wikidata":"https://www.wikidata.org/wiki/Q11288","display_name":"Web server","level":3,"score":0.4326986074447632},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3780282437801361},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3516012728214264},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.234431654214859},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.21271413564682007},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.18639543652534485},{"id":"https://openalex.org/C110875604","wikidata":"https://www.wikidata.org/wiki/Q75","display_name":"The Internet","level":2,"score":0.12463876605033875},{"id":"https://openalex.org/C136764020","wikidata":"https://www.wikidata.org/wiki/Q466","display_name":"World Wide Web","level":1,"score":0.11934182047843933},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.10900169610977173},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07940614223480225},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","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}],"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":"D003201","descriptor_name":"Computers","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003201","descriptor_name":"Computers","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003201","descriptor_name":"Computers","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"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":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.0c00303","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00303","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:32786509","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/32786509","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":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G5248955953","display_name":null,"funder_award_id":"18-315-00389 mol_A","funder_id":"https://openalex.org/F4320321079","funder_display_name":"Russian Foundation for Basic Research"}],"funders":[{"id":"https://openalex.org/F4320321079","display_name":"Russian Foundation for Basic Research","ror":"https://ror.org/02mh1ke95"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":25,"referenced_works":["https://openalex.org/W1967425990","https://openalex.org/W1973974137","https://openalex.org/W1980337077","https://openalex.org/W1983682544","https://openalex.org/W2011703027","https://openalex.org/W2013760445","https://openalex.org/W2027482274","https://openalex.org/W2029667189","https://openalex.org/W2042337407","https://openalex.org/W2084941532","https://openalex.org/W2086004174","https://openalex.org/W2095798342","https://openalex.org/W2102377211","https://openalex.org/W2112213938","https://openalex.org/W2120662527","https://openalex.org/W2147993766","https://openalex.org/W2336040088","https://openalex.org/W2411790425","https://openalex.org/W2794379555","https://openalex.org/W2910350699","https://openalex.org/W2910637413","https://openalex.org/W3005215453","https://openalex.org/W3011104643","https://openalex.org/W3012320348","https://openalex.org/W3016533682"],"related_works":["https://openalex.org/W2114431227","https://openalex.org/W2006115832","https://openalex.org/W2015299906","https://openalex.org/W2773493604","https://openalex.org/W2026354057","https://openalex.org/W2269591907","https://openalex.org/W1633574359","https://openalex.org/W2027065525","https://openalex.org/W2057846043","https://openalex.org/W2093426296"],"abstract_inverted_index":{"The":[0,63,109],"ability":[1],"of":[2,33,39,70,106],"ligands":[3,102],"to":[4,75],"form":[5],"crucial":[6],"interactions":[7,71],"with":[8],"a":[9,21],"protein":[10],"target,":[11],"characteristic":[12],"for":[13,24,59,98],"the":[14,37,79,104,107],"substrate":[15],"and/or":[16],"inhibitors,":[17],"could":[18],"be":[19,76],"considered":[20],"structural":[22,61],"criterion":[23],"identifying":[25],"potent":[26],"binders":[27],"among":[28],"docked":[29],"compounds.":[30],"Structural":[31],"filtration":[32],"predicted":[34],"poses":[35],"improves":[36],"performance":[38],"virtual":[40],"screening":[41],"and":[42,55,84,92],"helps":[43],"in":[44,78],"recovering":[45],"specifically":[46],"bound":[47],"ligands.":[48],"Here,":[49],"we":[50],"present":[51],"vsFilt-a":[52],"highly":[53],"automated":[54],"easy-to-use":[56],"Web":[57,110],"server":[58,111],"postdocking":[60],"filtration.":[62],"new":[64],"tool":[65],"can":[66],"detect":[67],"various":[68],"types":[69],"that":[72],"are":[73],"known":[74],"involved":[77],"molecular":[80],"recognition,":[81],"including":[82],"hydrogen":[83],"halogen":[85],"bonds,":[86],"ionic":[87],"interactions,":[88],"hydrophobic":[89],"contacts,":[90],"\u03c0-stacking,":[91],"cation-\u03c0":[93],"interactions.":[94],"A":[95],"case":[96],"study":[97],"poly(ADP-ribose)":[99],"polymerase":[100],"1":[101],"illustrates":[103],"utility":[105],"software.":[108],"is":[112],"freely":[113],"available":[114],"at":[115],"https://biokinet.belozersky.msu.ru/vsfilt.":[116]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":1}],"updated_date":"2026-08-21T09:56:20.448147","created_date":"2025-10-10T00:00:00"}