{"id":"https://openalex.org/W2079942603","doi":"https://doi.org/10.1007/s10822-009-9307-y","title":"Molecular docking and QSAR of aplyronine A and analogues: potent inhibitors of actin","display_name":"Molecular docking and QSAR of aplyronine A and analogues: potent inhibitors of actin","publication_year":2009,"publication_date":"2009-11-04","ids":{"openalex":"https://openalex.org/W2079942603","doi":"https://doi.org/10.1007/s10822-009-9307-y","mag":"2079942603","pmid":"https://pubmed.ncbi.nlm.nih.gov/19890607"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-009-9307-y","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-009-9307-y","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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5100729189","display_name":"Abrar Hussain","orcid":"https://orcid.org/0000-0002-7646-5643"},"institutions":[{"id":"https://openalex.org/I142263535","display_name":"University of Nottingham","ror":"https://ror.org/01ee9ar58","country_code":"GB","type":"education","lineage":["https://openalex.org/I142263535"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Abrar Hussain","raw_affiliation_strings":["School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, UK","University of Nottingham"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, UK","institution_ids":["https://openalex.org/I142263535"]},{"raw_affiliation_string":"University of Nottingham","institution_ids":["https://openalex.org/I142263535"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051322573","display_name":"James L. Melville","orcid":null},"institutions":[{"id":"https://openalex.org/I141584323","display_name":"University of Hertfordshire","ror":"https://ror.org/0267vjk41","country_code":"GB","type":"education","lineage":["https://openalex.org/I141584323"]},{"id":"https://openalex.org/I4210165610","display_name":"Molecular Discovery (United Kingdom)","ror":"https://ror.org/0576dtf44","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210165610"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"James L. Melville","raw_affiliation_strings":["Cresset BioMolecular Discovery Ltd., BioPark Hertfordshire, Welwyn Garden City, Hertfordshire, AL7 3AX, UK","Cresset BioMolecular Discovery Ltd., BioPark Hertfordshire"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Cresset BioMolecular Discovery Ltd., BioPark Hertfordshire, Welwyn Garden City, Hertfordshire, AL7 3AX, UK","institution_ids":["https://openalex.org/I4210165610"]},{"raw_affiliation_string":"Cresset BioMolecular Discovery Ltd., BioPark Hertfordshire","institution_ids":["https://openalex.org/I141584323"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5051687648","display_name":"Jonathan D. Hirst","orcid":"https://orcid.org/0000-0002-2726-0983"},"institutions":[{"id":"https://openalex.org/I142263535","display_name":"University of Nottingham","ror":"https://ror.org/01ee9ar58","country_code":"GB","type":"education","lineage":["https://openalex.org/I142263535"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Jonathan D. Hirst","raw_affiliation_strings":["School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD, UK","University of Nottingham"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD, UK","institution_ids":["https://openalex.org/I142263535"]},{"raw_affiliation_string":"University of Nottingham","institution_ids":["https://openalex.org/I142263535"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5051687648"],"corresponding_institution_ids":["https://openalex.org/I142263535"],"apc_list":{"value":3690,"currency":"USD","value_usd":3690},"apc_paid":null,"fwci":0.9603,"has_fulltext":false,"cited_by_count":13,"citation_normalized_percentile":{"value":0.76443544,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"24","issue":"1","first_page":"1","last_page":"15"},"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/T10169","display_name":"Protein Kinase Regulation and GTPase Signaling","score":0.9869999885559082,"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/T11533","display_name":"Melanoma and MAPK Pathways","score":0.9854999780654907,"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/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.8075595498085022},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.6270512938499451},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5318446159362793},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4814262092113495},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.4225214123725891},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.33458030223846436},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.23355919122695923},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.14131972193717957}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.8075595498085022},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6270512938499451},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5318446159362793},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4814262092113495},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.4225214123725891},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.33458030223846436},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.23355919122695923},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.14131972193717957},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000199","descriptor_name":"Actins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D000199","descriptor_name":"Actins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D000199","descriptor_name":"Actins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D000199","descriptor_name":"Actins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000199","descriptor_name":"Actins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000199","descriptor_name":"Actins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002470","descriptor_name":"Cell Survival","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002470","descriptor_name":"Cell Survival","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002470","descriptor_name":"Cell Survival","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006367","descriptor_name":"HeLa Cells","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006367","descriptor_name":"HeLa Cells","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006367","descriptor_name":"HeLa Cells","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007783","descriptor_name":"Lactones","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D007783","descriptor_name":"Lactones","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D007783","descriptor_name":"Lactones","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D007783","descriptor_name":"Lactones","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007783","descriptor_name":"Lactones","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007783","descriptor_name":"Lactones","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009369","descriptor_name":"Neoplasms","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D009369","descriptor_name":"Neoplasms","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D009369","descriptor_name":"Neoplasms","qualifier_ui":"Q000188","qualifier_name":"drug therapy","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":"D012694","descriptor_name":"Serine","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D012694","descriptor_name":"Serine","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D012694","descriptor_name":"Serine","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D012694","descriptor_name":"Serine","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D012694","descriptor_name":"Serine","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D012694","descriptor_name":"Serine","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D012694","descriptor_name":"Serine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012694","descriptor_name":"Serine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012694","descriptor_name":"Serine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","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":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018942","descriptor_name":"Macrolides","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018942","descriptor_name":"Macrolides","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018942","descriptor_name":"Macrolides","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-009-9307-y","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-009-9307-y","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:19890607","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/19890607","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}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.5}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":51,"referenced_works":["https://openalex.org/W1502030433","https://openalex.org/W1526205344","https://openalex.org/W1963745202","https://openalex.org/W1975647122","https://openalex.org/W1984234802","https://openalex.org/W1986568494","https://openalex.org/W1992786240","https://openalex.org/W1997830178","https://openalex.org/W2008517160","https://openalex.org/W2010416300","https://openalex.org/W2026610312","https://openalex.org/W2029667189","https://openalex.org/W2038460895","https://openalex.org/W2038940222","https://openalex.org/W2042680078","https://openalex.org/W2046666074","https://openalex.org/W2047578735","https://openalex.org/W2049798240","https://openalex.org/W2055594491","https://openalex.org/W2056657105","https://openalex.org/W2063140925","https://openalex.org/W2066273100","https://openalex.org/W2070665737","https://openalex.org/W2074602782","https://openalex.org/W2077110922","https://openalex.org/W2077462876","https://openalex.org/W2081308337","https://openalex.org/W2081373098","https://openalex.org/W2083429114","https://openalex.org/W2083902728","https://openalex.org/W2087466582","https://openalex.org/W2101510159","https://openalex.org/W2103080667","https://openalex.org/W2121755458","https://openalex.org/W2121895929","https://openalex.org/W2126496496","https://openalex.org/W2131939253","https://openalex.org/W2135977869","https://openalex.org/W2142330924","https://openalex.org/W2145367033","https://openalex.org/W2147421370","https://openalex.org/W2149775989","https://openalex.org/W2152185625","https://openalex.org/W2158534713","https://openalex.org/W2164646439","https://openalex.org/W2165526004","https://openalex.org/W2217436801","https://openalex.org/W2415905438","https://openalex.org/W2473004715","https://openalex.org/W2949504121","https://openalex.org/W2952000203"],"related_works":["https://openalex.org/W2382340815","https://openalex.org/W1972650408","https://openalex.org/W2551736466","https://openalex.org/W1997566113","https://openalex.org/W3189652131","https://openalex.org/W2908740012","https://openalex.org/W1967793880","https://openalex.org/W2792066564","https://openalex.org/W1965106906","https://openalex.org/W1186905254"],"abstract_inverted_index":null,"counts_by_year":[{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-07-23T08:03:31.855105","created_date":"2025-10-10T00:00:00"}