{"id":"https://openalex.org/W7125689291","doi":"https://doi.org/10.1021/acs.jcim.5c02705","title":"Binding Site Vectors Enable Mapping of Cytochrome P450 Functional Landscapes","display_name":"Binding Site Vectors Enable Mapping of Cytochrome P450 Functional Landscapes","publication_year":2026,"publication_date":"2026-01-26","ids":{"openalex":"https://openalex.org/W7125689291","doi":"https://doi.org/10.1021/acs.jcim.5c02705","pmid":"https://pubmed.ncbi.nlm.nih.gov/41587116"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c02705","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c02705","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.5c02705?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.5c02705?ref=article_openPDF","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5114383788","display_name":"Tea Kuvek","orcid":"https://orcid.org/0000-0001-5030-2275"},"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":"Tea Kuvek","raw_affiliation_strings":["Christian Doppler Laboratory for Molecular Informatics in the Biosciences, BOKU University, Muthgasse 18, Vienna 1190, Austria","Institute for Molecular Modeling and Simulation, BOKU University, Muthgasse 18, 1190 Vienna, Austria"],"raw_orcid":"https://orcid.org/0000-0001-5030-2275","affiliations":[{"raw_affiliation_string":"Christian Doppler Laboratory for Molecular Informatics in the Biosciences, BOKU University, Muthgasse 18, Vienna 1190, Austria","institution_ids":["https://openalex.org/I4210105054"]},{"raw_affiliation_string":"Institute for Molecular Modeling and Simulation, BOKU University, Muthgasse 18, 1190 Vienna, Austria","institution_ids":["https://openalex.org/I92869138"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031891454","display_name":"Zuzana Jandov\u00e1","orcid":"https://orcid.org/0000-0002-4890-344X"},"institutions":[{"id":"https://openalex.org/I4210119669","display_name":"Boehringer Ingelheim (Austria)","ror":"https://ror.org/026vtvm28","country_code":"AT","type":"company","lineage":["https://openalex.org/I1330995197","https://openalex.org/I4210119669"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Zuzana Jandov\u00e1","raw_affiliation_strings":["Boehringer Ingelheim International GmbH, Dr.-Boehringer-Gasse 5-11, 1121 Vienna, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Boehringer Ingelheim International GmbH, Dr.-Boehringer-Gasse 5-11, 1121 Vienna, Austria","institution_ids":["https://openalex.org/I4210119669"]}]},{"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/I889804353","display_name":"Robert Bosch (Germany)","ror":"https://ror.org/01fe0jt45","country_code":"DE","type":"company","lineage":["https://openalex.org/I889804353"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Klaus-Juergen Schleifer","raw_affiliation_strings":["BASF SE, Carl-Bosch-Strasse 38, 67056 Ludwigshafen, Germany"],"raw_orcid":"https://orcid.org/0000-0003-3428-1384","affiliations":[{"raw_affiliation_string":"BASF SE, Carl-Bosch-Strasse 38, 67056 Ludwigshafen, Germany","institution_ids":["https://openalex.org/I889804353"]}]},{"author_position":"last","author":{"id":null,"display_name":"Chris Oostenbrink","orcid":"https://orcid.org/0000-0002-4232-2556"},"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":true,"raw_author_name":"Chris Oostenbrink","raw_affiliation_strings":["Christian Doppler Laboratory for Molecular Informatics in the Biosciences, BOKU University, Muthgasse 18, Vienna 1190, Austria","Institute for Molecular Modeling and Simulation, BOKU University, Muthgasse 18, 1190 Vienna, Austria"],"raw_orcid":"https://orcid.org/0000-0002-4232-2556","affiliations":[{"raw_affiliation_string":"Christian Doppler Laboratory for Molecular Informatics in the Biosciences, BOKU University, Muthgasse 18, Vienna 1190, Austria","institution_ids":["https://openalex.org/I4210105054"]},{"raw_affiliation_string":"Institute for Molecular Modeling and Simulation, BOKU University, Muthgasse 18, 1190 Vienna, Austria","institution_ids":["https://openalex.org/I92869138"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":["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":0.09192727,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"66","issue":"3","first_page":"1604","last_page":"1616"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.4812999963760376,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.4812999963760376,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.2685000002384186,"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":0.06129999831318855,"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/binding-site","display_name":"Binding site","score":0.6420000195503235},{"id":"https://openalex.org/keywords/sequence","display_name":"Sequence (biology)","score":0.5370000004768372},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.41990000009536743},{"id":"https://openalex.org/keywords/macromolecule","display_name":"Macromolecule","score":0.3919999897480011},{"id":"https://openalex.org/keywords/protein-structure","display_name":"Protein structure","score":0.33250001072883606},{"id":"https://openalex.org/keywords/active-site","display_name":"Active site","score":0.33180001378059387}],"concepts":[{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.6420000195503235},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5741999745368958},{"id":"https://openalex.org/C2778112365","wikidata":"https://www.wikidata.org/wiki/Q3511065","display_name":"Sequence (biology)","level":2,"score":0.5370000004768372},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.41990000009536743},{"id":"https://openalex.org/C204389451","wikidata":"https://www.wikidata.org/wiki/Q178593","display_name":"Macromolecule","level":2,"score":0.3919999897480011},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3882000148296356},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.37299999594688416},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.33250001072883606},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.33180001378059387},{"id":"https://openalex.org/C51639874","wikidata":"https://www.wikidata.org/wiki/Q167149","display_name":"Plasma protein binding","level":2,"score":0.3100000023841858},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.3003000020980835},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.29420000314712524},{"id":"https://openalex.org/C45484198","wikidata":"https://www.wikidata.org/wiki/Q827246","display_name":"Sequence alignment","level":4,"score":0.28049999475479126},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2669000029563904},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.2614000141620636},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.2563000023365021}],"mesh":[{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"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":"D006801","descriptor_name":"Humans","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":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.5c02705","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c02705","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.5c02705?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:41587116","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41587116","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:europepmc.org:11699721","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/12892331","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"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":null,"raw_type":"Text"},{"id":"pmh:oai:pubmedcentral.nih.gov:12892331","is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC12892331/","pdf_url":null,"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.5c02705","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c02705","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.5c02705?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":[{"display_name":"Reduced inequalities","id":"https://metadata.un.org/sdg/10","score":0.8001477122306824}],"awards":[{"id":"https://openalex.org/G3981829596","display_name":"Biomolecular Technology of Proteins - BioToP","funder_award_id":"W1224","funder_id":"https://openalex.org/F4320321181","funder_display_name":"Austrian Science Fund"},{"id":"https://openalex.org/G7246550973","display_name":null,"funder_award_id":"W1224","funder_id":"https://openalex.org/F4320323591","funder_display_name":"Christian Doppler Forschungsgesellschaft"},{"id":"https://openalex.org/G8590477180","display_name":null,"funder_award_id":"10.55776","funder_id":"https://openalex.org/F4320321181","funder_display_name":"Austrian Science Fund"}],"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/F4320321181","display_name":"Austrian Science Fund","ror":"https://ror.org/013tf3c58"},{"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/W7125689291.pdf","grobid_xml":"https://content.openalex.org/works/W7125689291.grobid-xml"},"referenced_works_count":52,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1491824558","https://openalex.org/W1968583410","https://openalex.org/W1968973920","https://openalex.org/W1977194203","https://openalex.org/W1984464701","https://openalex.org/W1993209079","https://openalex.org/W2004462282","https://openalex.org/W2014397762","https://openalex.org/W2036437452","https://openalex.org/W2041685866","https://openalex.org/W2097100227","https://openalex.org/W2105587896","https://openalex.org/W2130983257","https://openalex.org/W2134394193","https://openalex.org/W2138770756","https://openalex.org/W2151690949","https://openalex.org/W2158076215","https://openalex.org/W2164088236","https://openalex.org/W2165232124","https://openalex.org/W2169678694","https://openalex.org/W2170711116","https://openalex.org/W2322012164","https://openalex.org/W2325603051","https://openalex.org/W2333133288","https://openalex.org/W2343614482","https://openalex.org/W2416192302","https://openalex.org/W2510475640","https://openalex.org/W2519223696","https://openalex.org/W2727479841","https://openalex.org/W2745366737","https://openalex.org/W2750791471","https://openalex.org/W2895254399","https://openalex.org/W2912594620","https://openalex.org/W2944767593","https://openalex.org/W2946966361","https://openalex.org/W2947450531","https://openalex.org/W2949223833","https://openalex.org/W2967618980","https://openalex.org/W3003257820","https://openalex.org/W3006329480","https://openalex.org/W3087002443","https://openalex.org/W3174736387","https://openalex.org/W3175292435","https://openalex.org/W3177828909","https://openalex.org/W4210314886","https://openalex.org/W4309506674","https://openalex.org/W4379389745","https://openalex.org/W4385273441","https://openalex.org/W4403692736","https://openalex.org/W4404226808","https://openalex.org/W4407758767"],"related_works":[],"abstract_inverted_index":{"High":[0],"Resolution":[1],"Image":[2],"Download":[3],"MS":[4],"PowerPoint":[5],"Slide":[6],"Understanding":[7],"similarities":[8],"between":[9],"protein":[10],"binding":[11,56,68,109,148,170],"sites":[12,43,69,110],"has":[13],"long":[14],"been":[15],"of":[16,40,66,84,108,134],"great":[17],"interest,":[18],"as":[19],"such":[20],"comparisons":[21],"can":[22],"reveal":[23,151],"functional":[24,179],"relationships":[25,153],"that":[26,48,70,169],"transcend":[27],"sequence":[28],"or":[29,157],"fold.":[30],"However,":[31],"systematic":[32,106],"comparison":[33,65,107],"remains":[34],"challenging":[35],"due":[36],"to":[37,91,118],"the":[38,82,85],"difficulty":[39],"defining":[41],"active":[42],"consistently":[44],"and":[45,52,74,94,127,131,181],"developing":[46],"descriptors":[47],"are":[49,165],"both":[50,72,178],"general":[51],"discriminative.":[53],"We":[54,114],"present":[55],"site":[57,149,171],"vectors,":[58],"a":[59,63,98,105,132,174],"computational":[60],"framework":[61,176],"for":[62,177],"high-resolution":[64],"macromolecular":[67,186],"integrates":[71],"structural":[73,137],"electrostatic":[75,95],"properties.":[76],"The":[77],"vectors":[78,150,172],"extend":[79],"spherically":[80],"from":[81],"center":[83],"pocket,":[86],"terminating":[87],"at":[88],"its":[89],"surface":[90],"capture":[92],"shape":[93],"features":[96],"in":[97],"multidimensional":[99],"manner.":[100],"Geometrically":[101],"anchored,":[102],"they":[103],"enable":[104],"across":[111],"diverse":[112],"systems.":[113,187],"applied":[115],"this":[116],"approach":[117],"cytochrome":[119],"P450":[120],"(CYP)":[121],"enzymes,":[122],"analyzing":[123],"over":[124],"600":[125],"human":[126],"plant":[128],"CYP":[129],"structures":[130],"subset":[133],"23":[135],"extensive":[136],"ensembles":[138,164],"obtained":[139],"through":[140],"molecular":[141],"dynamics":[142],"(MD)":[143],"simulation.":[144],"Comparisons":[145],"based":[146],"on":[147],"structural\u2013functional":[152],"missed":[154],"by":[155],"sequence-":[156],"backbone-based":[158],"groupings,":[159],"particularly":[160],"when":[161],"full":[162],"conformational":[163],"included.":[166],"This":[167],"demonstrates":[168],"provide":[173],"robust":[175],"classification":[180],"deep":[182],"mechanistic":[183],"insights":[184],"into":[185]},"counts_by_year":[],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2026-01-27T00:00:00"}
