{"id":"https://openalex.org/W4226065614","doi":"https://doi.org/10.1186/s13321-022-00588-6","title":"Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease","display_name":"Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease","publication_year":2022,"publication_date":"2022-04-12","ids":{"openalex":"https://openalex.org/W4226065614","doi":"https://doi.org/10.1186/s13321-022-00588-6","pmid":"https://pubmed.ncbi.nlm.nih.gov/35414112"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-022-00588-6","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-022-00588-6","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-022-00588-6","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-022-00588-6","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5027704744","display_name":"Simon Bray","orcid":"https://orcid.org/0000-0002-0621-6705"},"institutions":[{"id":"https://openalex.org/I161046081","display_name":"University of Freiburg","ror":"https://ror.org/0245cg223","country_code":"DE","type":"education","lineage":["https://openalex.org/I161046081"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Simon Bray","raw_affiliation_strings":["Bioinformatics Group, Department of Computer Science, University of Freiburg, Freiburg im Breisgau, Germany. sbray@informatik.uni-freiburg.de","Bioinformatics Group, Department of Computer Science, University of Freiburg, Freiburg im Breisgau, Germany"],"affiliations":[{"raw_affiliation_string":"Bioinformatics Group, Department of Computer Science, University of Freiburg, Freiburg im Breisgau, Germany. sbray@informatik.uni-freiburg.de","institution_ids":["https://openalex.org/I161046081"]},{"raw_affiliation_string":"Bioinformatics Group, Department of Computer Science, University of Freiburg, Freiburg im Breisgau, Germany","institution_ids":["https://openalex.org/I161046081"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046628622","display_name":"Tim Dudgeon","orcid":"https://orcid.org/0000-0001-6879-5194"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Tim Dudgeon","raw_affiliation_strings":["Informatics Matters, Yew Tree Farm, High Street, Charlton on Otmoor, Kidlington, UK"],"affiliations":[{"raw_affiliation_string":"Informatics Matters, Yew Tree Farm, High Street, Charlton on Otmoor, Kidlington, UK","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043754019","display_name":"R. Skyner","orcid":"https://orcid.org/0000-0003-3614-6661"},"institutions":[{"id":"https://openalex.org/I2802711169","display_name":"Diamond Light Source","ror":"https://ror.org/05etxs293","country_code":"GB","type":"facility","lineage":["https://openalex.org/I2802711169"]},{"id":"https://openalex.org/I4210092957","display_name":"Research Complex at Harwell","ror":"https://ror.org/00gqx0331","country_code":"GB","type":"facility","lineage":["https://openalex.org/I4210092957"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Rachael Skyner","raw_affiliation_strings":["Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, UK","Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK"],"affiliations":[{"raw_affiliation_string":"Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, UK","institution_ids":["https://openalex.org/I2802711169"]},{"raw_affiliation_string":"Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK","institution_ids":["https://openalex.org/I4210092957"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017672883","display_name":"Rolf Backofen","orcid":"https://orcid.org/0000-0001-8231-3323"},"institutions":[{"id":"https://openalex.org/I161046081","display_name":"University of Freiburg","ror":"https://ror.org/0245cg223","country_code":"DE","type":"education","lineage":["https://openalex.org/I161046081"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Rolf Backofen","raw_affiliation_strings":["Bioinformatics Group, Department of Computer Science, University of Freiburg, Freiburg im Breisgau, Germany","Signalling Research Centres BIOSS and CIBSS, University of Freiburg, Freiburg im Breisgau, Germany"],"affiliations":[{"raw_affiliation_string":"Bioinformatics Group, Department of Computer Science, University of Freiburg, Freiburg im Breisgau, Germany","institution_ids":["https://openalex.org/I161046081"]},{"raw_affiliation_string":"Signalling Research Centres BIOSS and CIBSS, University of Freiburg, Freiburg im Breisgau, Germany","institution_ids":["https://openalex.org/I161046081"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006559585","display_name":"Bj\u00f6rn Gr\u00fcning","orcid":"https://orcid.org/0000-0002-3079-6586"},"institutions":[{"id":"https://openalex.org/I161046081","display_name":"University of Freiburg","ror":"https://ror.org/0245cg223","country_code":"DE","type":"education","lineage":["https://openalex.org/I161046081"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Bj\u00f6rn Gr\u00fcning","raw_affiliation_strings":["Bioinformatics Group, Department of Computer Science, University of Freiburg, Freiburg im Breisgau, Germany"],"affiliations":[{"raw_affiliation_string":"Bioinformatics Group, Department of Computer Science, University of Freiburg, Freiburg im Breisgau, Germany","institution_ids":["https://openalex.org/I161046081"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5057154281","display_name":"F. von Delft","orcid":"https://orcid.org/0000-0003-0378-0017"},"institutions":[{"id":"https://openalex.org/I24027795","display_name":"University of Johannesburg","ror":"https://ror.org/04z6c2n17","country_code":"ZA","type":"education","lineage":["https://openalex.org/I24027795"]},{"id":"https://openalex.org/I2802711169","display_name":"Diamond Light Source","ror":"https://ror.org/05etxs293","country_code":"GB","type":"facility","lineage":["https://openalex.org/I2802711169"]},{"id":"https://openalex.org/I40120149","display_name":"University of Oxford","ror":"https://ror.org/052gg0110","country_code":"GB","type":"education","lineage":["https://openalex.org/I40120149"]},{"id":"https://openalex.org/I4210092957","display_name":"Research Complex at Harwell","ror":"https://ror.org/00gqx0331","country_code":"GB","type":"facility","lineage":["https://openalex.org/I4210092957"]},{"id":"https://openalex.org/I4210151791","display_name":"Genomics (United Kingdom)","ror":"https://ror.org/053a6xa29","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210151791"]}],"countries":["GB","ZA"],"is_corresponding":false,"raw_author_name":"Frank von Delft","raw_affiliation_strings":["Department of Biochemistry, University of Johannesburg, Johannesburg, South Africa","Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, UK","Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK","Structural Genomics Consortium, University of Oxford, Oxford, UK"],"affiliations":[{"raw_affiliation_string":"Department of Biochemistry, University of Johannesburg, Johannesburg, South Africa","institution_ids":["https://openalex.org/I24027795"]},{"raw_affiliation_string":"Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, UK","institution_ids":["https://openalex.org/I2802711169"]},{"raw_affiliation_string":"Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK","institution_ids":["https://openalex.org/I4210092957"]},{"raw_affiliation_string":"Structural Genomics Consortium, University of Oxford, Oxford, UK","institution_ids":["https://openalex.org/I4210151791","https://openalex.org/I40120149"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5027704744"],"corresponding_institution_ids":["https://openalex.org/I161046081"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":1.2069,"has_fulltext":true,"cited_by_count":8,"citation_normalized_percentile":{"value":0.81003636,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":98},"biblio":{"volume":"14","issue":"1","first_page":"22","last_page":"22"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9966999888420105,"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":0.9966999888420105,"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":0.9749000072479248,"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/T12859","display_name":"Cell Image Analysis Techniques","score":0.9679999947547913,"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/workflow","display_name":"Workflow","score":0.8848856091499329},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.7624471783638},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7310609817504883},{"id":"https://openalex.org/keywords/graphical-user-interface","display_name":"Graphical user interface","score":0.49567711353302},{"id":"https://openalex.org/keywords/galaxy","display_name":"Galaxy","score":0.434002548456192},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.2624002695083618},{"id":"https://openalex.org/keywords/operating-system","display_name":"Operating system","score":0.1930987536907196},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.16423705220222473},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.12299293279647827},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.10858523845672607},{"id":"https://openalex.org/keywords/astrophysics","display_name":"Astrophysics","score":0.0866357684135437},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.06992876529693604}],"concepts":[{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.8848856091499329},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.7624471783638},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7310609817504883},{"id":"https://openalex.org/C37789001","wikidata":"https://www.wikidata.org/wiki/Q782543","display_name":"Graphical user interface","level":2,"score":0.49567711353302},{"id":"https://openalex.org/C98444146","wikidata":"https://www.wikidata.org/wiki/Q318","display_name":"Galaxy","level":2,"score":0.434002548456192},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.2624002695083618},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.1930987536907196},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.16423705220222473},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.12299293279647827},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.10858523845672607},{"id":"https://openalex.org/C44870925","wikidata":"https://www.wikidata.org/wiki/Q37547","display_name":"Astrophysics","level":1,"score":0.0866357684135437},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.06992876529693604}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-022-00588-6","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-022-00588-6","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-022-00588-6","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:35414112","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35414112","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 cheminformatics","raw_type":null},{"id":"pmh:oai:doaj.org/article:666d8e3c206b4581b1baea162288ff09","is_oa":true,"landing_page_url":"https://doaj.org/article/666d8e3c206b4581b1baea162288ff09","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 14, Iss 1, Pp 1-13 (2022)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:9003163","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/9003163","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/s13321-022-00588-6","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-022-00588-6","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-022-00588-6","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.6399999856948853,"display_name":"Industry, innovation and infrastructure","id":"https://metadata.un.org/sdg/9"}],"awards":[{"id":"https://openalex.org/G1254183670","display_name":null,"funder_award_id":"031A538A","funder_id":"https://openalex.org/F4320330124","funder_display_name":"German Network for Bioinformatics Infrastructure"},{"id":"https://openalex.org/G1382330814","display_name":null,"funder_award_id":"031A538A","funder_id":"https://openalex.org/F4320321421","funder_display_name":"Albert-Ludwigs-Universit\u00e4t Freiburg"},{"id":"https://openalex.org/G3523822304","display_name":null,"funder_award_id":"EXC-2189","funder_id":"https://openalex.org/F4320321421","funder_display_name":"Albert-Ludwigs-Universit\u00e4t Freiburg"},{"id":"https://openalex.org/G4833990098","display_name":null,"funder_award_id":"Project-ID 192904750","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G4866485077","display_name":null,"funder_award_id":"EXC-2189","funder_id":"https://openalex.org/F4320321114","funder_display_name":"Bundesministerium f\u00fcr Bildung und Forschung"},{"id":"https://openalex.org/G4878633263","display_name":null,"funder_award_id":"031L0101C","funder_id":"https://openalex.org/F4320321114","funder_display_name":"Bundesministerium f\u00fcr Bildung und Forschung"},{"id":"https://openalex.org/G4890430130","display_name":null,"funder_award_id":"031A538A de.NBI","funder_id":"https://openalex.org/F4320321114","funder_display_name":"Bundesministerium f\u00fcr Bildung und Forschung"},{"id":"https://openalex.org/G4935269520","display_name":null,"funder_award_id":"390939984","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G5088104505","display_name":null,"funder_award_id":"de.NBI","funder_id":"https://openalex.org/F4320321114","funder_display_name":"Bundesministerium f\u00fcr Bildung und Forschung"},{"id":"https://openalex.org/G5106512922","display_name":null,"funder_award_id":"Deutsche Forschungsgemeinschaft (DFG","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G5168466499","display_name":null,"funder_award_id":"Project","funder_id":"https://openalex.org/F4320321114","funder_display_name":"Bundesministerium f\u00fcr Bildung und Forschung"},{"id":"https://openalex.org/G5169843119","display_name":null,"funder_award_id":"192904750","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G5295865795","display_name":null,"funder_award_id":"SFB 992","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G5828315659","display_name":null,"funder_award_id":"031A538A","funder_id":"https://openalex.org/F4320321114","funder_display_name":"Bundesministerium f\u00fcr Bildung und Forschung"},{"id":"https://openalex.org/G5831990246","display_name":null,"funder_award_id":"de.NBI-RBC","funder_id":"https://openalex.org/F4320321114","funder_display_name":"Bundesministerium f\u00fcr Bildung und Forschung"},{"id":"https://openalex.org/G5933564417","display_name":null,"funder_award_id":"824087","funder_id":"https://openalex.org/F4320319638","funder_display_name":"EOSC-Life"},{"id":"https://openalex.org/G5976804734","display_name":null,"funder_award_id":"390939984","funder_id":"https://openalex.org/F4320321114","funder_display_name":"Bundesministerium f\u00fcr Bildung und Forschung"},{"id":"https://openalex.org/G6052429835","display_name":null,"funder_award_id":"(DFG)","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G6455713283","display_name":null,"funder_award_id":"CIBSS","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G6716378445","display_name":null,"funder_award_id":"EXC-2189-Project ID 390939984","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G6955755495","display_name":null,"funder_award_id":"Germany","funder_id":"https://openalex.org/F4320321114","funder_display_name":"Bundesministerium f\u00fcr Bildung und Forschung"},{"id":"https://openalex.org/G7225624288","display_name":null,"funder_award_id":"This work was","funder_id":"https://openalex.org/F4320321114","funder_display_name":"Bundesministerium f\u00fcr Bildung und Forschung"},{"id":"https://openalex.org/G7492965942","display_name":null,"funder_award_id":"031L0101C de.NBI-epi","funder_id":"https://openalex.org/F4320321114","funder_display_name":"Bundesministerium f\u00fcr Bildung und Forschung"},{"id":"https://openalex.org/G762232396","display_name":null,"funder_award_id":"Project","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G7833425038","display_name":null,"funder_award_id":"390939984","funder_id":"https://openalex.org/F4320321421","funder_display_name":"Albert-Ludwigs-Universit\u00e4t Freiburg"},{"id":"https://openalex.org/G7936941248","display_name":null,"funder_award_id":"CIBSS-EXC-2189","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G7942449511","display_name":null,"funder_award_id":"EXC-2189","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G8330397625","display_name":null,"funder_award_id":"Funding","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G8413167928","display_name":null,"funder_award_id":"Excellence Strategy","funder_id":"https://openalex.org/F4320321114","funder_display_name":"Bundesministerium f\u00fcr Bildung und Forschung"},{"id":"https://openalex.org/G8928656450","display_name":null,"funder_award_id":"Projekt DEAL","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G963406923","display_name":null,"funder_award_id":"192904750-SFB 992","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"}],"funders":[{"id":"https://openalex.org/F4320313096","display_name":"Diamond Light Source","ror":"https://ror.org/05etxs293"},{"id":"https://openalex.org/F4320319638","display_name":"EOSC-Life","ror":null},{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"},{"id":"https://openalex.org/F4320321114","display_name":"Bundesministerium f\u00fcr Bildung und Forschung","ror":"https://ror.org/04pz7b180"},{"id":"https://openalex.org/F4320321421","display_name":"Albert-Ludwigs-Universit\u00e4t Freiburg","ror":"https://ror.org/0245cg223"},{"id":"https://openalex.org/F4320330124","display_name":"German Network for Bioinformatics Infrastructure","ror":null}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4226065614.pdf","grobid_xml":"https://content.openalex.org/works/W4226065614.grobid-xml"},"referenced_works_count":30,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1979900513","https://openalex.org/W2016408686","https://openalex.org/W2029667189","https://openalex.org/W2044444984","https://openalex.org/W2045683699","https://openalex.org/W2128983966","https://openalex.org/W2144610372","https://openalex.org/W2147993766","https://openalex.org/W2149801992","https://openalex.org/W2169678694","https://openalex.org/W2604622795","https://openalex.org/W2605897695","https://openalex.org/W2735676114","https://openalex.org/W2765745983","https://openalex.org/W2899992883","https://openalex.org/W2914963377","https://openalex.org/W2917207851","https://openalex.org/W2920724574","https://openalex.org/W2952157594","https://openalex.org/W2999803602","https://openalex.org/W3015608194","https://openalex.org/W3034006655","https://openalex.org/W3045085645","https://openalex.org/W3092125766","https://openalex.org/W3100923186","https://openalex.org/W3162801148","https://openalex.org/W3169996205","https://openalex.org/W3209474004","https://openalex.org/W4285773620"],"related_works":["https://openalex.org/W2748952813","https://openalex.org/W3180887190","https://openalex.org/W1981780420","https://openalex.org/W2182707996","https://openalex.org/W2320211095","https://openalex.org/W2308164565","https://openalex.org/W45233828","https://openalex.org/W2964988449","https://openalex.org/W2062768126","https://openalex.org/W188202134"],"abstract_inverted_index":{"We":[0,49],"present":[1],"several":[2,24],"workflows":[3,20,55],"for":[4,11],"protein-ligand":[5],"docking":[6],"and":[7,31,33],"free":[8],"energy":[9],"calculation":[10],"use":[12],"in":[13,81],"the":[14,46,51,54,67,76,82],"workflow":[15],"management":[16],"system":[17,72],"Galaxy.":[18],"The":[19],"are":[21],"composed":[22],"of":[23,53,62,78],"widely":[25],"used":[26],"open-source":[27],"tools,":[28],"including":[29],"rDock":[30],"GROMACS,":[32],"can":[34],"be":[35],"executed":[36],"on":[37],"public":[38],"infrastructure":[39],"using":[40],"either":[41],"Galaxy's":[42],"graphical":[43],"interface":[44],"or":[45],"command":[47],"line.":[48],"demonstrate":[50],"utility":[52],"by":[56],"running":[57],"a":[58,71],"high-throughput":[59],"virtual":[60],"screening":[61],"around":[63],"50000":[64],"compounds":[65],"against":[66],"SARS-CoV-2":[68],"main":[69],"protease,":[70],"which":[73],"has":[74],"been":[75],"subject":[77],"intense":[79],"study":[80],"last":[83],"year.":[84]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":2}],"updated_date":"2026-04-16T08:26:57.006410","created_date":"2025-10-10T00:00:00"}