{"id":"https://openalex.org/W3216686093","doi":"https://doi.org/10.1038/s42256-021-00409-9","title":"A geometric deep learning approach to predict binding conformations of bioactive molecules","display_name":"A geometric deep learning approach to predict binding conformations of bioactive molecules","publication_year":2021,"publication_date":"2021-12-02","ids":{"openalex":"https://openalex.org/W3216686093","doi":"https://doi.org/10.1038/s42256-021-00409-9","mag":"3216686093"},"language":"en","primary_location":{"id":"doi:10.1038/s42256-021-00409-9","is_oa":false,"landing_page_url":"https://doi.org/10.1038/s42256-021-00409-9","pdf_url":null,"source":{"id":"https://openalex.org/S2912241403","display_name":"Nature Machine Intelligence","issn_l":"2522-5839","issn":["2522-5839"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nature Machine Intelligence","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"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/A5060499961","display_name":"Oscar M\u00e9ndez\u2010Lucio","orcid":"https://orcid.org/0000-0003-0345-1168"},"institutions":[{"id":"https://openalex.org/I137982388","display_name":"Janssen (Belgium)","ror":"https://ror.org/04yzcpd71","country_code":"BE","type":"company","lineage":["https://openalex.org/I1330063522","https://openalex.org/I137982388"]}],"countries":["BE"],"is_corresponding":true,"raw_author_name":"Oscar M\u00e9ndez-Lucio","raw_affiliation_strings":["Generative AI Team, High Dimensional Biology and Discovery Data Sciences, Janssen Research & Development, Janssen Pharmaceutica NV, Beerse, Belgium"],"raw_orcid":"https://orcid.org/0000-0003-0345-1168","affiliations":[{"raw_affiliation_string":"Generative AI Team, High Dimensional Biology and Discovery Data Sciences, Janssen Research & Development, Janssen Pharmaceutica NV, Beerse, Belgium","institution_ids":["https://openalex.org/I137982388"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063961921","display_name":"Mazen Ahmad","orcid":"https://orcid.org/0000-0003-4010-7227"},"institutions":[{"id":"https://openalex.org/I137982388","display_name":"Janssen (Belgium)","ror":"https://ror.org/04yzcpd71","country_code":"BE","type":"company","lineage":["https://openalex.org/I1330063522","https://openalex.org/I137982388"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Mazen Ahmad","raw_affiliation_strings":["Generative AI Team, High Dimensional Biology and Discovery Data Sciences, Janssen Research & Development, Janssen Pharmaceutica NV, Beerse, Belgium"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Generative AI Team, High Dimensional Biology and Discovery Data Sciences, Janssen Research & Development, Janssen Pharmaceutica NV, Beerse, Belgium","institution_ids":["https://openalex.org/I137982388"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050349202","display_name":"Ehecatl Antonio del Rio\u2010Chanona","orcid":"https://orcid.org/0000-0003-0274-2852"},"institutions":[{"id":"https://openalex.org/I47508984","display_name":"Imperial College London","ror":"https://ror.org/041kmwe10","country_code":"GB","type":"education","lineage":["https://openalex.org/I47508984"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Ehecatl Antonio del Rio-Chanona","raw_affiliation_strings":["Centre for Process Systems Engineering (CPSE), Department of Chemical Engineering, Imperial College London, London, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre for Process Systems Engineering (CPSE), Department of Chemical Engineering, Imperial College London, London, UK","institution_ids":["https://openalex.org/I47508984"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5081681147","display_name":"J\u00f6rg K. Wegner","orcid":"https://orcid.org/0000-0002-1852-9434"},"institutions":[{"id":"https://openalex.org/I137982388","display_name":"Janssen (Belgium)","ror":"https://ror.org/04yzcpd71","country_code":"BE","type":"company","lineage":["https://openalex.org/I1330063522","https://openalex.org/I137982388"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"J\u00f6rg Kurt Wegner","raw_affiliation_strings":["Generative AI Team, High Dimensional Biology and Discovery Data Sciences, Janssen Research & Development, Janssen Pharmaceutica NV, Beerse, Belgium"],"raw_orcid":"https://orcid.org/0000-0002-1852-9434","affiliations":[{"raw_affiliation_string":"Generative AI Team, High Dimensional Biology and Discovery Data Sciences, Janssen Research & Development, Janssen Pharmaceutica NV, Beerse, Belgium","institution_ids":["https://openalex.org/I137982388"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5060499961"],"corresponding_institution_ids":["https://openalex.org/I137982388"],"apc_list":{"value":9750,"currency":"EUR","value_usd":11690},"apc_paid":null,"fwci":19.0778,"has_fulltext":false,"cited_by_count":177,"citation_normalized_percentile":{"value":0.99543967,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"3","issue":"12","first_page":"1033","last_page":"1039"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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/T12576","display_name":"vaccines and immunoinformatics approaches","score":0.9656000137329102,"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9606999754905701,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6234263777732849},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5666027069091797},{"id":"https://openalex.org/keywords/deep-learning","display_name":"Deep learning","score":0.5069990158081055},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.43412718176841736},{"id":"https://openalex.org/keywords/key","display_name":"Key (lock)","score":0.4289417862892151},{"id":"https://openalex.org/keywords/drug-target","display_name":"Drug target","score":0.4247302711009979},{"id":"https://openalex.org/keywords/task","display_name":"Task (project management)","score":0.41496068239212036},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2665712833404541},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.08836987614631653}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6234263777732849},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5666027069091797},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.5069990158081055},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.43412718176841736},{"id":"https://openalex.org/C26517878","wikidata":"https://www.wikidata.org/wiki/Q228039","display_name":"Key (lock)","level":2,"score":0.4289417862892151},{"id":"https://openalex.org/C2989108626","wikidata":"https://www.wikidata.org/wiki/Q904407","display_name":"Drug target","level":2,"score":0.4247302711009979},{"id":"https://openalex.org/C2780451532","wikidata":"https://www.wikidata.org/wiki/Q759676","display_name":"Task (project management)","level":2,"score":0.41496068239212036},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2665712833404541},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.08836987614631653},{"id":"https://openalex.org/C201995342","wikidata":"https://www.wikidata.org/wiki/Q682496","display_name":"Systems engineering","level":1,"score":0.0},{"id":"https://openalex.org/C38652104","wikidata":"https://www.wikidata.org/wiki/Q3510521","display_name":"Computer security","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1038/s42256-021-00409-9","is_oa":false,"landing_page_url":"https://doi.org/10.1038/s42256-021-00409-9","pdf_url":null,"source":{"id":"https://openalex.org/S2912241403","display_name":"Nature Machine Intelligence","issn_l":"2522-5839","issn":["2522-5839"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nature Machine Intelligence","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":40,"referenced_works":["https://openalex.org/W1595159159","https://openalex.org/W1950993160","https://openalex.org/W1973056533","https://openalex.org/W1981076832","https://openalex.org/W2014123957","https://openalex.org/W2035753075","https://openalex.org/W2061745280","https://openalex.org/W2071957747","https://openalex.org/W2114162221","https://openalex.org/W2118587156","https://openalex.org/W2148512505","https://openalex.org/W2154904851","https://openalex.org/W2171955717","https://openalex.org/W2271736303","https://openalex.org/W2583907533","https://openalex.org/W2608559058","https://openalex.org/W2617750324","https://openalex.org/W2781821160","https://openalex.org/W2784213390","https://openalex.org/W2784226073","https://openalex.org/W2792758786","https://openalex.org/W2805746983","https://openalex.org/W2887981960","https://openalex.org/W2889677957","https://openalex.org/W2895884529","https://openalex.org/W2902812092","https://openalex.org/W2912171584","https://openalex.org/W2914877211","https://openalex.org/W2969996838","https://openalex.org/W2992752586","https://openalex.org/W2999044305","https://openalex.org/W3010016408","https://openalex.org/W3020257619","https://openalex.org/W3021453944","https://openalex.org/W3104705366","https://openalex.org/W3109549311","https://openalex.org/W4239980715","https://openalex.org/W4293003482","https://openalex.org/W6912581924","https://openalex.org/W6939863736"],"related_works":["https://openalex.org/W4375867731","https://openalex.org/W2611989081","https://openalex.org/W2140798747","https://openalex.org/W2948169060","https://openalex.org/W4230611425","https://openalex.org/W2731899572","https://openalex.org/W4304166257","https://openalex.org/W2730112582","https://openalex.org/W4294635752","https://openalex.org/W4380075502"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":10},{"year":2025,"cited_by_count":41},{"year":2024,"cited_by_count":56},{"year":2023,"cited_by_count":43},{"year":2022,"cited_by_count":27}],"updated_date":"2026-04-26T08:31:28.666265","created_date":"2025-10-10T00:00:00"}
