{"id":"https://openalex.org/W7140126163","doi":"https://doi.org/10.1021/acs.jcim.6c00569","title":"AutoPocket2CREST: Automating Binding Pocket Extraction for the CREST Conformer Generation Pipeline","display_name":"AutoPocket2CREST: Automating Binding Pocket Extraction for the CREST Conformer Generation Pipeline","publication_year":2026,"publication_date":"2026-03-23","ids":{"openalex":"https://openalex.org/W7140126163","doi":"https://doi.org/10.1021/acs.jcim.6c00569","pmid":"https://pubmed.ncbi.nlm.nih.gov/41870481"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.6c00569","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6c00569","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.6c00569?ref=article_openPDF","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","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":true,"oa_status":"hybrid","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.6c00569?ref=article_openPDF","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5037905444","display_name":"CHRISTIAN MATIAS FELLINGER","orcid":null},"institutions":[{"id":"https://openalex.org/I129774422","display_name":"University of Vienna","ror":"https://ror.org/03prydq77","country_code":"AT","type":"education","lineage":["https://openalex.org/I129774422"]},{"id":"https://openalex.org/I4210105054","display_name":"Christian Doppler Laboratory for Thermoelectricity","ror":"https://ror.org/01cbw5x35","country_code":"AT","type":"facility","lineage":["https://openalex.org/I129774422","https://openalex.org/I145847075","https://openalex.org/I4210105054"]},{"id":"https://openalex.org/I92869138","display_name":"BOKU University","ror":"https://ror.org/057ff4y42","country_code":"AT","type":"education","lineage":["https://openalex.org/I92869138"]}],"countries":["AT"],"is_corresponding":true,"raw_author_name":"Christian Fellinger","raw_affiliation_strings":["Christian Doppler Laboratory for Molecular Informatics in the Biosciences, Department of Pharmaceutical Sciences, University of Vienna, Josef-Holaubek-Platz 2, Vienna 1090, Austria","Department of Pharmaceutical Sciences, Faculty of Life Sciences, University of Vienna, Josef-Holaubek-Platz 2, Vienna 1090, Austria","Vienna Doctoral School of Pharmaceutical, Nutritional and Sport Sciences (VDS PhaNuSpo), University of Vienna, Josef-Holaubek-Platz 2, Vienna 1090, Austria"],"raw_orcid":"https://orcid.org/0009-0006-9478-5591","affiliations":[{"raw_affiliation_string":"Christian Doppler Laboratory for Molecular Informatics in the Biosciences, Department of Pharmaceutical Sciences, University of Vienna, Josef-Holaubek-Platz 2, Vienna 1090, Austria","institution_ids":["https://openalex.org/I4210105054"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences, Faculty of Life Sciences, University of Vienna, Josef-Holaubek-Platz 2, Vienna 1090, Austria","institution_ids":["https://openalex.org/I92869138"]},{"raw_affiliation_string":"Vienna Doctoral School of Pharmaceutical, Nutritional and Sport Sciences (VDS PhaNuSpo), University of Vienna, Josef-Holaubek-Platz 2, Vienna 1090, Austria","institution_ids":["https://openalex.org/I129774422"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073426704","display_name":"Marion Sappl","orcid":null},"institutions":[{"id":"https://openalex.org/I129774422","display_name":"University of Vienna","ror":"https://ror.org/03prydq77","country_code":"AT","type":"education","lineage":["https://openalex.org/I129774422"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Marion Sappl","raw_affiliation_strings":["Department of Computational Biological Chemistry, University of Vienna, W\u00e4hringer Stra\u00dfe 17, Vienna 1090, Austria","Vienna Doctoral School in Chemistry (DoSChem), University of Vienna, W\u00e4hringer Stra\u00dfe 42, Vienna 1090, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computational Biological Chemistry, University of Vienna, W\u00e4hringer Stra\u00dfe 17, Vienna 1090, Austria","institution_ids":["https://openalex.org/I129774422"]},{"raw_affiliation_string":"Vienna Doctoral School in Chemistry (DoSChem), University of Vienna, W\u00e4hringer Stra\u00dfe 42, Vienna 1090, Austria","institution_ids":["https://openalex.org/I129774422"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051733992","display_name":"Andr\u00e1s Szabadi","orcid":"https://orcid.org/0000-0002-6745-3181"},"institutions":[{"id":"https://openalex.org/I129774422","display_name":"University of Vienna","ror":"https://ror.org/03prydq77","country_code":"AT","type":"education","lineage":["https://openalex.org/I129774422"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Andr\u00e1s Szabadi","raw_affiliation_strings":["Department of Computational Biological Chemistry, University of Vienna, W\u00e4hringer Stra\u00dfe 17, Vienna 1090, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computational Biological Chemistry, University of Vienna, W\u00e4hringer Stra\u00dfe 17, Vienna 1090, Austria","institution_ids":["https://openalex.org/I129774422"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026450463","display_name":"Benjamin Merget","orcid":"https://orcid.org/0000-0002-3882-596X"},"institutions":[{"id":"https://openalex.org/I4210107087","display_name":"BASF (Germany)","ror":"https://ror.org/01q8f6705","country_code":"DE","type":"company","lineage":["https://openalex.org/I4210107087"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Benjamin Merget","raw_affiliation_strings":["BASF SE, Carl-Bosch-Strasse 38, Ludwigshafen am Rhein 67056, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"BASF SE, Carl-Bosch-Strasse 38, Ludwigshafen am Rhein 67056, Germany","institution_ids":["https://openalex.org/I4210107087"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042268180","display_name":"Klaus-Juergen Schleifer","orcid":"https://orcid.org/0000-0003-3428-1384"},"institutions":[{"id":"https://openalex.org/I4210107087","display_name":"BASF (Germany)","ror":"https://ror.org/01q8f6705","country_code":"DE","type":"company","lineage":["https://openalex.org/I4210107087"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Klaus-Juergen Schleifer","raw_affiliation_strings":["BASF SE, Carl-Bosch-Strasse 38, Ludwigshafen am Rhein 67056, Germany"],"raw_orcid":"https://orcid.org/0000-0003-3428-1384","affiliations":[{"raw_affiliation_string":"BASF SE, Carl-Bosch-Strasse 38, Ludwigshafen am Rhein 67056, Germany","institution_ids":["https://openalex.org/I4210107087"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5022361290","display_name":"Thierry Langer","orcid":"https://orcid.org/0000-0002-5242-1240"},"institutions":[{"id":"https://openalex.org/I4210105054","display_name":"Christian Doppler Laboratory for Thermoelectricity","ror":"https://ror.org/01cbw5x35","country_code":"AT","type":"facility","lineage":["https://openalex.org/I129774422","https://openalex.org/I145847075","https://openalex.org/I4210105054"]},{"id":"https://openalex.org/I92869138","display_name":"BOKU University","ror":"https://ror.org/057ff4y42","country_code":"AT","type":"education","lineage":["https://openalex.org/I92869138"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Thierry Langer","raw_affiliation_strings":["Christian Doppler Laboratory for Molecular Informatics in the Biosciences, Department of Pharmaceutical Sciences, University of Vienna, Josef-Holaubek-Platz 2, Vienna 1090, Austria","Department of Pharmaceutical Sciences, Faculty of Life Sciences, University of Vienna, Josef-Holaubek-Platz 2, Vienna 1090, Austria"],"raw_orcid":"https://orcid.org/0000-0002-5242-1240","affiliations":[{"raw_affiliation_string":"Christian Doppler Laboratory for Molecular Informatics in the Biosciences, Department of Pharmaceutical Sciences, University of Vienna, Josef-Holaubek-Platz 2, Vienna 1090, Austria","institution_ids":["https://openalex.org/I4210105054"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences, Faculty of Life Sciences, University of Vienna, Josef-Holaubek-Platz 2, Vienna 1090, Austria","institution_ids":["https://openalex.org/I92869138"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5037905444"],"corresponding_institution_ids":["https://openalex.org/I129774422","https://openalex.org/I4210105054","https://openalex.org/I92869138"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.42,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"66","issue":"7","first_page":"3432","last_page":"3436"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.39469999074935913,"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":0.39469999074935913,"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":0.10729999840259552,"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/T11162","display_name":"Enzyme Structure and Function","score":0.10300000011920929,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/pipeline","display_name":"Pipeline (software)","score":0.8312000036239624},{"id":"https://openalex.org/keywords/conformational-isomerism","display_name":"Conformational isomerism","score":0.8136000037193298},{"id":"https://openalex.org/keywords/crest","display_name":"Crest","score":0.7297000288963318},{"id":"https://openalex.org/keywords/workflow","display_name":"Workflow","score":0.6729000210762024},{"id":"https://openalex.org/keywords/extraction","display_name":"Extraction (chemistry)","score":0.47620001435279846},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.4603999853134155}],"concepts":[{"id":"https://openalex.org/C43521106","wikidata":"https://www.wikidata.org/wiki/Q2165493","display_name":"Pipeline (software)","level":2,"score":0.8312000036239624},{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.8136000037193298},{"id":"https://openalex.org/C48880136","wikidata":"https://www.wikidata.org/wiki/Q864673","display_name":"Crest","level":2,"score":0.7297000288963318},{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.6729000210762024},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5311999917030334},{"id":"https://openalex.org/C4725764","wikidata":"https://www.wikidata.org/wiki/Q844704","display_name":"Extraction (chemistry)","level":2,"score":0.47620001435279846},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.46399998664855957},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.4603999853134155},{"id":"https://openalex.org/C140779682","wikidata":"https://www.wikidata.org/wiki/Q210868","display_name":"Sampling (signal processing)","level":3,"score":0.44290000200271606},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3700999915599823},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.35019999742507935},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3059999942779541},{"id":"https://openalex.org/C2776235265","wikidata":"https://www.wikidata.org/wiki/Q18392052","display_name":"Fragment (logic)","level":2,"score":0.2870999872684479},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.27489998936653137},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.2743000090122223},{"id":"https://openalex.org/C31972630","wikidata":"https://www.wikidata.org/wiki/Q844240","display_name":"Computer vision","level":1,"score":0.25690001249313354},{"id":"https://openalex.org/C3019060180","wikidata":"https://www.wikidata.org/wiki/Q184199","display_name":"Automated method","level":2,"score":0.2515000104904175}],"mesh":[{"descriptor_ui":"D001331","descriptor_name":"Automation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001331","descriptor_name":"Automation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001331","descriptor_name":"Automation","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":"D001665","descriptor_name":"Binding Sites","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":"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":"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":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","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":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","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}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.6c00569","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6c00569","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.6c00569?ref=article_openPDF","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:41870481","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41870481","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":null},{"id":"pmh:oai:pubmedcentral.nih.gov:13080960","is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC13080960/","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC13080960/pdf/ci6c00569.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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 Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.6c00569","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6c00569","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.6c00569?ref=article_openPDF","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320311813","display_name":"\u00d6sterreichische Nationalstiftung f\u00fcr Forschung, Technologie und Entwicklung","ror":"https://ror.org/04hb33h70"},{"id":"https://openalex.org/F4320323591","display_name":"Christian Doppler Forschungsgesellschaft","ror":"https://ror.org/00mv8h305"},{"id":"https://openalex.org/F4320327593","display_name":"Bundesministerium f\u00fcr Digitalisierung und Wirtschaftsstandort","ror":null}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7140126163.pdf","grobid_xml":"https://content.openalex.org/works/W7140126163.grobid-xml"},"referenced_works_count":18,"referenced_works":["https://openalex.org/W2001150554","https://openalex.org/W2057593004","https://openalex.org/W2088604903","https://openalex.org/W2113554569","https://openalex.org/W2169678694","https://openalex.org/W2170711116","https://openalex.org/W2582933288","https://openalex.org/W2762659967","https://openalex.org/W3048565185","https://openalex.org/W3082738962","https://openalex.org/W3199467597","https://openalex.org/W4281832704","https://openalex.org/W4282920552","https://openalex.org/W4376129086","https://openalex.org/W4393045038","https://openalex.org/W4396723792","https://openalex.org/W4409409587","https://openalex.org/W4412487934"],"related_works":[],"abstract_inverted_index":{"AutoPocket2CREST":[0,44],"is":[1],"an":[2],"automated":[3],"workflow":[4],"for":[5,10],"preparing":[6],"protein-ligand":[7],"binding":[8],"pockets":[9],"CREST":[11,38],"conformational":[12,53],"sampling.":[13],"Starting":[14],"from":[15],"protein":[16],"and":[17,36,49],"ligand":[18],"structures,":[19],"the":[20,23],"method":[21],"identifies":[22],"ligand,":[24],"constructs":[25],"a":[26],"chemically":[27],"consistent":[28],"pocket":[29],"around":[30],"it,":[31],"applies":[32],"optional":[33],"backbone":[34],"constraints,":[35],"postprocesses":[37],"conformers":[39],"to":[40],"restore":[41],"structural":[42],"annotations.":[43],"integrates":[45],"common":[46],"open-source":[47],"tools":[48],"enables":[50],"reproducible":[51],"semiempirical":[52],"sampling":[54],"of":[55],"protein-bound":[56],"ligands.":[57]},"counts_by_year":[],"updated_date":"2026-06-22T08:00:12.763002","created_date":"2026-03-24T00:00:00"}
