{"id":"https://openalex.org/W2951809922","doi":"https://doi.org/10.1007/s00894-019-4076-6","title":"Identification of potential Zika virus NS2B-NS3 protease inhibitors via docking, molecular dynamics and consensus scoring-based virtual screening","display_name":"Identification of potential Zika virus NS2B-NS3 protease inhibitors via docking, molecular dynamics and consensus scoring-based virtual screening","publication_year":2019,"publication_date":"2019-06-17","ids":{"openalex":"https://openalex.org/W2951809922","doi":"https://doi.org/10.1007/s00894-019-4076-6","mag":"2951809922","pmid":"https://pubmed.ncbi.nlm.nih.gov/31209577"},"language":"en","primary_location":{"id":"doi:10.1007/s00894-019-4076-6","doi":"https://doi.org/10.1007/s00894-019-4076-6","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s00894-019-4076-6","pdf_url":null,"source":{"id":"https://openalex.org/S113170167","display_name":"Journal of Molecular Modeling","issn_l":"0948-5023","issn":["0948-5023","1610-2940"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","medline","norway-1","poland-40","russia-white-list-2"],"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 Molecular Modeling","raw_type":"journal-article"},"volume":null,"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/A5044111235","display_name":"Lucy Bowen","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I149919469","display_name":"California Polytechnic State University","ror":"https://ror.org/001gpfp45","country_code":"US","type":"education","lineage":["https://openalex.org/I149919469"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Lucy R. Bowen","raw_affiliation_strings":["California Polytechnic State University, 1 Grand Avenue, San Luis Obispo, CA, 93407, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"California Polytechnic State University, 1 Grand Avenue, San Luis Obispo, CA, 93407, USA","institution_ids":["https://openalex.org/I149919469"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089513747","display_name":"Dennis J. Li","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I149919469","display_name":"California Polytechnic State University","ror":"https://ror.org/001gpfp45","country_code":"US","type":"education","lineage":["https://openalex.org/I149919469"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Dennis J. Li","raw_affiliation_strings":["California Polytechnic State University, 1 Grand Avenue, San Luis Obispo, CA, 93407, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"California Polytechnic State University, 1 Grand Avenue, San Luis Obispo, CA, 93407, USA","institution_ids":["https://openalex.org/I149919469"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042594637","display_name":"Derek T. Nola","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I149919469","display_name":"California Polytechnic State University","ror":"https://ror.org/001gpfp45","country_code":"US","type":"education","lineage":["https://openalex.org/I149919469"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Derek T. Nola","raw_affiliation_strings":["California Polytechnic State University, 1 Grand Avenue, San Luis Obispo, CA, 93407, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"California Polytechnic State University, 1 Grand Avenue, San Luis Obispo, CA, 93407, USA","institution_ids":["https://openalex.org/I149919469"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025355667","display_name":"Marc O. Anderson","orcid":"https://orcid.org/0000-0002-1233-3801","observed_orcids":["https://orcid.org/0000-0002-1233-3801"]},"institutions":[{"id":"https://openalex.org/I71838634","display_name":"San Francisco State University","ror":"https://ror.org/05ykr0121","country_code":"US","type":"education","lineage":["https://openalex.org/I71838634"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Marc O. Anderson","raw_affiliation_strings":["San Francisco State University, 1600 Holloway Avenue, San Francisco, CA, 94132, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"San Francisco State University, 1600 Holloway Avenue, San Francisco, CA, 94132, USA","institution_ids":["https://openalex.org/I71838634"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066762473","display_name":"Michael Heying","orcid":"https://orcid.org/0000-0003-2379-2840","observed_orcids":["https://orcid.org/0000-0003-2379-2840"]},"institutions":[{"id":"https://openalex.org/I149919469","display_name":"California Polytechnic State University","ror":"https://ror.org/001gpfp45","country_code":"US","type":"education","lineage":["https://openalex.org/I149919469"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Michael Heying","raw_affiliation_strings":["California Polytechnic State University, 1 Grand Avenue, San Luis Obispo, CA, 93407, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"California Polytechnic State University, 1 Grand Avenue, San Luis Obispo, CA, 93407, USA","institution_ids":["https://openalex.org/I149919469"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073710509","display_name":"Adam T. Groves","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I149919469","display_name":"California Polytechnic State University","ror":"https://ror.org/001gpfp45","country_code":"US","type":"education","lineage":["https://openalex.org/I149919469"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Adam T. Groves","raw_affiliation_strings":["California Polytechnic State University, 1 Grand Avenue, San Luis Obispo, CA, 93407, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"California Polytechnic State University, 1 Grand Avenue, San Luis Obispo, CA, 93407, USA","institution_ids":["https://openalex.org/I149919469"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5032352932","display_name":"Scott Eagon","orcid":"https://orcid.org/0000-0001-9714-4139","observed_orcids":["https://orcid.org/0000-0001-9714-4139"]},"institutions":[{"id":"https://openalex.org/I149919469","display_name":"California Polytechnic State University","ror":"https://ror.org/001gpfp45","country_code":"US","type":"education","lineage":["https://openalex.org/I149919469"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Scott Eagon","raw_affiliation_strings":["California Polytechnic State University, 1 Grand Avenue, San Luis Obispo, CA, 93407, USA. seagon@calpoly.edu","California Polytechnic State University, 1 Grand Avenue, San Luis Obispo, CA, 93407, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"California Polytechnic State University, 1 Grand Avenue, San Luis Obispo, CA, 93407, USA. seagon@calpoly.edu","institution_ids":["https://openalex.org/I149919469"]},{"raw_affiliation_string":"California Polytechnic State University, 1 Grand Avenue, San Luis Obispo, CA, 93407, USA","institution_ids":["https://openalex.org/I149919469"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5032352932"],"corresponding_institution_ids":["https://openalex.org/I149919469"],"apc_list":{"value":3140,"currency":"USD","value_usd":3140},"apc_paid":null,"fwci":1.5291,"has_fulltext":false,"cited_by_count":13,"citation_normalized_percentile":{"value":0.82550992,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"25","issue":"7","first_page":"194","last_page":"194"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9961000084877014,"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":0.9961000084877014,"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/T10166","display_name":"Mosquito-borne diseases and control","score":0.0017000000225380063,"subfield":{"id":"https://openalex.org/subfields/2739","display_name":"Public Health, Environmental and Occupational Health"},"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/T14099","display_name":"Synthesis and Characterization of Heterocyclic Compounds","score":0.00039999998989515007,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/zika-virus","display_name":"Zika virus","score":0.9940000176429749},{"id":"https://openalex.org/keywords/ns2b-ns3-protease","display_name":"NS2B-NS3 protease","score":0.9980000257492065},{"id":"https://openalex.org/keywords/protease-inhibitors","display_name":"protease inhibitors","score":0.9679999947547913},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"virtual screening","score":0.7910000085830688},{"id":"https://openalex.org/keywords/consensus-scoring","display_name":"consensus scoring","score":0.9520000219345093},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.5659999847412109},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.8930000066757202},{"id":"https://openalex.org/keywords/mm-gbsa","display_name":"MM-GBSA","score":0.8309999704360962},{"id":"https://openalex.org/keywords/mm-pbsa","display_name":"MM-PBSA","score":0.9710000157356262},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"drug discovery","score":0.414000004529953},{"id":"https://openalex.org/keywords/microcephaly","display_name":"microcephaly","score":0.9539999961853027}],"concepts":[{"id":"https://openalex.org/C132379496","wikidata":"https://www.wikidata.org/wiki/Q83141645","display_name":"NS3","level":4,"score":0.8257385492324829},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.790860652923584},{"id":"https://openalex.org/C2777053367","wikidata":"https://www.wikidata.org/wiki/Q202864","display_name":"Zika virus","level":3,"score":0.7099483013153076},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.6506121158599854},{"id":"https://openalex.org/C2776714187","wikidata":"https://www.wikidata.org/wiki/Q212410","display_name":"Protease","level":3,"score":0.5319631099700928},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.45264557003974915},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.4438937306404114},{"id":"https://openalex.org/C2522874641","wikidata":"https://www.wikidata.org/wiki/Q808","display_name":"Virus","level":2,"score":0.3839266300201416},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.37704527378082275},{"id":"https://openalex.org/C159047783","wikidata":"https://www.wikidata.org/wiki/Q7215","display_name":"Virology","level":1,"score":0.3677588701248169},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.3614717125892639},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.256258487701416},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.11169484257698059},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.11143124103546143},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000071244","descriptor_name":"Zika Virus","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D000071244","descriptor_name":"Zika Virus","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","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":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010447","descriptor_name":"Peptide Hydrolases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017361","descriptor_name":"Viral Nonstructural Proteins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D017361","descriptor_name":"Viral Nonstructural Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","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":true}],"locations_count":2,"locations":[{"id":"doi:10.1007/s00894-019-4076-6","doi":"https://doi.org/10.1007/s00894-019-4076-6","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s00894-019-4076-6","pdf_url":null,"source":{"id":"https://openalex.org/S113170167","display_name":"Journal of Molecular Modeling","issn_l":"0948-5023","issn":["0948-5023","1610-2940"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","medline","norway-1","poland-40","russia-white-list-2"],"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 Molecular Modeling","raw_type":"journal-article"},{"id":"pmid:31209577","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/31209577","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,"listed_in":[],"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 molecular modeling","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.9391000270843506}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":51,"referenced_works":["https://openalex.org/W1757990252","https://openalex.org/W1975580333","https://openalex.org/W1976499671","https://openalex.org/W1984994707","https://openalex.org/W1995667567","https://openalex.org/W2004595546","https://openalex.org/W2004822259","https://openalex.org/W2014858249","https://openalex.org/W2022998385","https://openalex.org/W2029667189","https://openalex.org/W2035687084","https://openalex.org/W2043666236","https://openalex.org/W2047435891","https://openalex.org/W2070911978","https://openalex.org/W2074682587","https://openalex.org/W2074986801","https://openalex.org/W2090071368","https://openalex.org/W2095368791","https://openalex.org/W2095719702","https://openalex.org/W2106140689","https://openalex.org/W2117620409","https://openalex.org/W2125808943","https://openalex.org/W2133545486","https://openalex.org/W2134967712","https://openalex.org/W2142868265","https://openalex.org/W2144171867","https://openalex.org/W2147993766","https://openalex.org/W2272004514","https://openalex.org/W2289704315","https://openalex.org/W2289738337","https://openalex.org/W2296850205","https://openalex.org/W2311078281","https://openalex.org/W2356757232","https://openalex.org/W2360131028","https://openalex.org/W2404280981","https://openalex.org/W2429703952","https://openalex.org/W2438001972","https://openalex.org/W2472470298","https://openalex.org/W2474204065","https://openalex.org/W2514790758","https://openalex.org/W2551233461","https://openalex.org/W2560238333","https://openalex.org/W2566478608","https://openalex.org/W2606937530","https://openalex.org/W2725403905","https://openalex.org/W2729949860","https://openalex.org/W2735493269","https://openalex.org/W2744018363","https://openalex.org/W2792954732","https://openalex.org/W2951294297","https://openalex.org/W4313375380"],"related_works":["https://openalex.org/W4281392792","https://openalex.org/W4313509721","https://openalex.org/W7037371339","https://openalex.org/W2738021253","https://openalex.org/W3189812465","https://openalex.org/W4386860158","https://openalex.org/W2886677668","https://openalex.org/W3134790013","https://openalex.org/W4385476254","https://openalex.org/W4366750890"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":1}],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2019-06-27T00:00:00"}