{"id":"https://openalex.org/W4389147135","doi":"https://doi.org/10.1186/s13321-023-00782-0","title":"Towards a partial order graph for interactive pharmacophore exploration: extraction of pharmacophores activity delta","display_name":"Towards a partial order graph for interactive pharmacophore exploration: extraction of pharmacophores activity delta","publication_year":2023,"publication_date":"2023-11-29","ids":{"openalex":"https://openalex.org/W4389147135","doi":"https://doi.org/10.1186/s13321-023-00782-0","pmid":"https://pubmed.ncbi.nlm.nih.gov/38031134"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-023-00782-0","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-023-00782-0","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-023-00782-0","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/counter/pdf/10.1186/s13321-023-00782-0","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5002365041","display_name":"Etienne Lehembre","orcid":"https://orcid.org/0000-0002-1374-5453"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I194210350","display_name":"\u00c9cole Nationale Sup\u00e9rieure d'Ing\u00e9nieurs de Caen","ror":"https://ror.org/01fpqqe90","country_code":"FR","type":"education","lineage":["https://openalex.org/I194210350","https://openalex.org/I4210105918"]},{"id":"https://openalex.org/I4210105918","display_name":"Normandie Universit\u00e9","ror":"https://ror.org/01k40cz91","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918"]},{"id":"https://openalex.org/I4210139483","display_name":"GREYC","ror":"https://ror.org/043749971","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I194210350","https://openalex.org/I4210105918","https://openalex.org/I4210105918","https://openalex.org/I4210139483","https://openalex.org/I4210159245","https://openalex.org/I98702875"]},{"id":"https://openalex.org/I98702875","display_name":"Universit\u00e9 de Caen Normandie","ror":"https://ror.org/051kpcy16","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I98702875"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Etienne Lehembre","raw_affiliation_strings":["Groupe de Recherche en Informatique, Image, Automatique Et Instrumentation de Caen, Normandie Universit\u00e9, UNICAEN, ENSICAEN, CNRS, GREYC, 14000, Caen, France"],"affiliations":[{"raw_affiliation_string":"Groupe de Recherche en Informatique, Image, Automatique Et Instrumentation de Caen, Normandie Universit\u00e9, UNICAEN, ENSICAEN, CNRS, GREYC, 14000, Caen, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I194210350","https://openalex.org/I98702875","https://openalex.org/I4210139483","https://openalex.org/I4210105918"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013038443","display_name":"Johanna Giovannini","orcid":"https://orcid.org/0000-0002-3088-5853"},"institutions":[{"id":"https://openalex.org/I4210105918","display_name":"Normandie Universit\u00e9","ror":"https://ror.org/01k40cz91","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918"]},{"id":"https://openalex.org/I4392021217","display_name":"Centre d'Etudes et de Recherche sur le M\u00e9dicament de Normandie","ror":"https://ror.org/012jsqx30","country_code":null,"type":"facility","lineage":["https://openalex.org/I4210105918","https://openalex.org/I4392021217","https://openalex.org/I98702875"]},{"id":"https://openalex.org/I98702875","display_name":"Universit\u00e9 de Caen Normandie","ror":"https://ror.org/051kpcy16","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I98702875"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Johanna Giovannini","raw_affiliation_strings":["Centre d'Etudes Et de Recherche Sur Le M\u00e9dicament de Normandie, Normandie Universit\u00e9, UNICAEN, CERMN, 14000, Caen, France"],"affiliations":[{"raw_affiliation_string":"Centre d'Etudes Et de Recherche Sur Le M\u00e9dicament de Normandie, Normandie Universit\u00e9, UNICAEN, CERMN, 14000, Caen, France","institution_ids":["https://openalex.org/I4392021217","https://openalex.org/I98702875","https://openalex.org/I4210105918"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046680579","display_name":"Damien Geslin","orcid":"https://orcid.org/0000-0002-5039-2837"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I194210350","display_name":"\u00c9cole Nationale Sup\u00e9rieure d'Ing\u00e9nieurs de Caen","ror":"https://ror.org/01fpqqe90","country_code":"FR","type":"education","lineage":["https://openalex.org/I194210350","https://openalex.org/I4210105918"]},{"id":"https://openalex.org/I4210105918","display_name":"Normandie Universit\u00e9","ror":"https://ror.org/01k40cz91","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918"]},{"id":"https://openalex.org/I4210139483","display_name":"GREYC","ror":"https://ror.org/043749971","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I194210350","https://openalex.org/I4210105918","https://openalex.org/I4210105918","https://openalex.org/I4210139483","https://openalex.org/I4210159245","https://openalex.org/I98702875"]},{"id":"https://openalex.org/I4392021217","display_name":"Centre d'Etudes et de Recherche sur le M\u00e9dicament de Normandie","ror":"https://ror.org/012jsqx30","country_code":null,"type":"facility","lineage":["https://openalex.org/I4210105918","https://openalex.org/I4392021217","https://openalex.org/I98702875"]},{"id":"https://openalex.org/I98702875","display_name":"Universit\u00e9 de Caen Normandie","ror":"https://ror.org/051kpcy16","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I98702875"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Damien Geslin","raw_affiliation_strings":["Centre d'Etudes Et de Recherche Sur Le M\u00e9dicament de Normandie, Normandie Universit\u00e9, UNICAEN, CERMN, 14000, Caen, France","Groupe de Recherche en Informatique, Image, Automatique Et Instrumentation de Caen, Normandie Universit\u00e9, UNICAEN, ENSICAEN, CNRS, GREYC, 14000, Caen, France"],"affiliations":[{"raw_affiliation_string":"Centre d'Etudes Et de Recherche Sur Le M\u00e9dicament de Normandie, Normandie Universit\u00e9, UNICAEN, CERMN, 14000, Caen, France","institution_ids":["https://openalex.org/I4392021217","https://openalex.org/I98702875","https://openalex.org/I4210105918"]},{"raw_affiliation_string":"Groupe de Recherche en Informatique, Image, Automatique Et Instrumentation de Caen, Normandie Universit\u00e9, UNICAEN, ENSICAEN, CNRS, GREYC, 14000, Caen, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I194210350","https://openalex.org/I98702875","https://openalex.org/I4210139483","https://openalex.org/I4210105918"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075186187","display_name":"Alban Lepailleur","orcid":"https://orcid.org/0000-0003-0202-1588"},"institutions":[{"id":"https://openalex.org/I4210105918","display_name":"Normandie Universit\u00e9","ror":"https://ror.org/01k40cz91","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918"]},{"id":"https://openalex.org/I4392021217","display_name":"Centre d'Etudes et de Recherche sur le M\u00e9dicament de Normandie","ror":"https://ror.org/012jsqx30","country_code":null,"type":"facility","lineage":["https://openalex.org/I4210105918","https://openalex.org/I4392021217","https://openalex.org/I98702875"]},{"id":"https://openalex.org/I98702875","display_name":"Universit\u00e9 de Caen Normandie","ror":"https://ror.org/051kpcy16","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I98702875"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Alban Lepailleur","raw_affiliation_strings":["Centre d'Etudes Et de Recherche Sur Le M\u00e9dicament de Normandie, Normandie Universit\u00e9, UNICAEN, CERMN, 14000, Caen, France"],"affiliations":[{"raw_affiliation_string":"Centre d'Etudes Et de Recherche Sur Le M\u00e9dicament de Normandie, Normandie Universit\u00e9, UNICAEN, CERMN, 14000, Caen, France","institution_ids":["https://openalex.org/I4392021217","https://openalex.org/I98702875","https://openalex.org/I4210105918"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000940869","display_name":"Jean\u2013Luc Lamotte","orcid":"https://orcid.org/0000-0001-6493-1769"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I194210350","display_name":"\u00c9cole Nationale Sup\u00e9rieure d'Ing\u00e9nieurs de Caen","ror":"https://ror.org/01fpqqe90","country_code":"FR","type":"education","lineage":["https://openalex.org/I194210350","https://openalex.org/I4210105918"]},{"id":"https://openalex.org/I4210105918","display_name":"Normandie Universit\u00e9","ror":"https://ror.org/01k40cz91","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918"]},{"id":"https://openalex.org/I4210139483","display_name":"GREYC","ror":"https://ror.org/043749971","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I194210350","https://openalex.org/I4210105918","https://openalex.org/I4210105918","https://openalex.org/I4210139483","https://openalex.org/I4210159245","https://openalex.org/I98702875"]},{"id":"https://openalex.org/I98702875","display_name":"Universit\u00e9 de Caen Normandie","ror":"https://ror.org/051kpcy16","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I98702875"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Jean-Luc Lamotte","raw_affiliation_strings":["Groupe de Recherche en Informatique, Image, Automatique Et Instrumentation de Caen, Normandie Universit\u00e9, UNICAEN, ENSICAEN, CNRS, GREYC, 14000, Caen, France"],"affiliations":[{"raw_affiliation_string":"Groupe de Recherche en Informatique, Image, Automatique Et Instrumentation de Caen, Normandie Universit\u00e9, UNICAEN, ENSICAEN, CNRS, GREYC, 14000, Caen, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I194210350","https://openalex.org/I98702875","https://openalex.org/I4210139483","https://openalex.org/I4210105918"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011581508","display_name":"David Auber","orcid":null},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I1326498283","display_name":"Institut national de recherche en sciences et technologies du num\u00e9rique","ror":"https://ror.org/02kvxyf05","country_code":"FR","type":"government","lineage":["https://openalex.org/I1326498283"]},{"id":"https://openalex.org/I15057530","display_name":"Universit\u00e9 de Bordeaux","ror":"https://ror.org/057qpr032","country_code":"FR","type":"education","lineage":["https://openalex.org/I15057530"]},{"id":"https://openalex.org/I4210142254","display_name":"Laboratoire Bordelais de Recherche en Informatique","ror":"https://ror.org/03adqg323","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I15057530","https://openalex.org/I4210142254","https://openalex.org/I4210159245","https://openalex.org/I4210160189"]},{"id":"https://openalex.org/I4210160189","display_name":"Institut Polytechnique de Bordeaux","ror":"https://ror.org/054qv7y42","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210160189"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"David Auber","raw_affiliation_strings":["Univ. Bordeaux, CNRS, Bordeaux INP, INRIA, LaBRI, Talence, France"],"affiliations":[{"raw_affiliation_string":"Univ. Bordeaux, CNRS, Bordeaux INP, INRIA, LaBRI, Talence, France","institution_ids":["https://openalex.org/I4210160189","https://openalex.org/I4210142254","https://openalex.org/I1326498283","https://openalex.org/I15057530","https://openalex.org/I1294671590"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055178361","display_name":"Abdelkader Ouali","orcid":null},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I194210350","display_name":"\u00c9cole Nationale Sup\u00e9rieure d'Ing\u00e9nieurs de Caen","ror":"https://ror.org/01fpqqe90","country_code":"FR","type":"education","lineage":["https://openalex.org/I194210350","https://openalex.org/I4210105918"]},{"id":"https://openalex.org/I4210105918","display_name":"Normandie Universit\u00e9","ror":"https://ror.org/01k40cz91","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918"]},{"id":"https://openalex.org/I4210139483","display_name":"GREYC","ror":"https://ror.org/043749971","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I194210350","https://openalex.org/I4210105918","https://openalex.org/I4210105918","https://openalex.org/I4210139483","https://openalex.org/I4210159245","https://openalex.org/I98702875"]},{"id":"https://openalex.org/I98702875","display_name":"Universit\u00e9 de Caen Normandie","ror":"https://ror.org/051kpcy16","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I98702875"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Abdelkader Ouali","raw_affiliation_strings":["Groupe de Recherche en Informatique, Image, Automatique Et Instrumentation de Caen, Normandie Universit\u00e9, UNICAEN, ENSICAEN, CNRS, GREYC, 14000, Caen, France"],"affiliations":[{"raw_affiliation_string":"Groupe de Recherche en Informatique, Image, Automatique Et Instrumentation de Caen, Normandie Universit\u00e9, UNICAEN, ENSICAEN, CNRS, GREYC, 14000, Caen, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I194210350","https://openalex.org/I98702875","https://openalex.org/I4210139483","https://openalex.org/I4210105918"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108119396","display_name":"Bruno Cr\u00e9milleux","orcid":null},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I194210350","display_name":"\u00c9cole Nationale Sup\u00e9rieure d'Ing\u00e9nieurs de Caen","ror":"https://ror.org/01fpqqe90","country_code":"FR","type":"education","lineage":["https://openalex.org/I194210350","https://openalex.org/I4210105918"]},{"id":"https://openalex.org/I4210105918","display_name":"Normandie Universit\u00e9","ror":"https://ror.org/01k40cz91","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918"]},{"id":"https://openalex.org/I4210139483","display_name":"GREYC","ror":"https://ror.org/043749971","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I194210350","https://openalex.org/I4210105918","https://openalex.org/I4210105918","https://openalex.org/I4210139483","https://openalex.org/I4210159245","https://openalex.org/I98702875"]},{"id":"https://openalex.org/I98702875","display_name":"Universit\u00e9 de Caen Normandie","ror":"https://ror.org/051kpcy16","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I98702875"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Bruno Cremilleux","raw_affiliation_strings":["Groupe de Recherche en Informatique, Image, Automatique Et Instrumentation de Caen, Normandie Universit\u00e9, UNICAEN, ENSICAEN, CNRS, GREYC, 14000, Caen, France"],"affiliations":[{"raw_affiliation_string":"Groupe de Recherche en Informatique, Image, Automatique Et Instrumentation de Caen, Normandie Universit\u00e9, UNICAEN, ENSICAEN, CNRS, GREYC, 14000, Caen, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I194210350","https://openalex.org/I98702875","https://openalex.org/I4210139483","https://openalex.org/I4210105918"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051531853","display_name":"Albrecht Zimmermann","orcid":"https://orcid.org/0000-0002-8319-7456"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I194210350","display_name":"\u00c9cole Nationale Sup\u00e9rieure d'Ing\u00e9nieurs de Caen","ror":"https://ror.org/01fpqqe90","country_code":"FR","type":"education","lineage":["https://openalex.org/I194210350","https://openalex.org/I4210105918"]},{"id":"https://openalex.org/I4210105918","display_name":"Normandie Universit\u00e9","ror":"https://ror.org/01k40cz91","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918"]},{"id":"https://openalex.org/I4210139483","display_name":"GREYC","ror":"https://ror.org/043749971","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I194210350","https://openalex.org/I4210105918","https://openalex.org/I4210105918","https://openalex.org/I4210139483","https://openalex.org/I4210159245","https://openalex.org/I98702875"]},{"id":"https://openalex.org/I98702875","display_name":"Universit\u00e9 de Caen Normandie","ror":"https://ror.org/051kpcy16","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I98702875"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Albrecht Zimmermann","raw_affiliation_strings":["Groupe de Recherche en Informatique, Image, Automatique Et Instrumentation de Caen, Normandie Universit\u00e9, UNICAEN, ENSICAEN, CNRS, GREYC, 14000, Caen, France"],"affiliations":[{"raw_affiliation_string":"Groupe de Recherche en Informatique, Image, Automatique Et Instrumentation de Caen, Normandie Universit\u00e9, UNICAEN, ENSICAEN, CNRS, GREYC, 14000, Caen, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I194210350","https://openalex.org/I98702875","https://openalex.org/I4210139483","https://openalex.org/I4210105918"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108073035","display_name":"Bertrand Cuissart","orcid":null},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I194210350","display_name":"\u00c9cole Nationale Sup\u00e9rieure d'Ing\u00e9nieurs de Caen","ror":"https://ror.org/01fpqqe90","country_code":"FR","type":"education","lineage":["https://openalex.org/I194210350","https://openalex.org/I4210105918"]},{"id":"https://openalex.org/I4210105918","display_name":"Normandie Universit\u00e9","ror":"https://ror.org/01k40cz91","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918"]},{"id":"https://openalex.org/I4210139483","display_name":"GREYC","ror":"https://ror.org/043749971","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I194210350","https://openalex.org/I4210105918","https://openalex.org/I4210105918","https://openalex.org/I4210139483","https://openalex.org/I4210159245","https://openalex.org/I98702875"]},{"id":"https://openalex.org/I98702875","display_name":"Universit\u00e9 de Caen Normandie","ror":"https://ror.org/051kpcy16","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I98702875"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Bertrand Cuissart","raw_affiliation_strings":["Groupe de Recherche en Informatique, Image, Automatique Et Instrumentation de Caen, Normandie Universit\u00e9, UNICAEN, ENSICAEN, CNRS, GREYC, 14000, Caen, France"],"affiliations":[{"raw_affiliation_string":"Groupe de Recherche en Informatique, Image, Automatique Et Instrumentation de Caen, Normandie Universit\u00e9, UNICAEN, ENSICAEN, CNRS, GREYC, 14000, Caen, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I194210350","https://openalex.org/I98702875","https://openalex.org/I4210139483","https://openalex.org/I4210105918"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5091469186","display_name":"Ronan Bureau","orcid":"https://orcid.org/0000-0001-9404-8117"},"institutions":[{"id":"https://openalex.org/I4210105918","display_name":"Normandie Universit\u00e9","ror":"https://ror.org/01k40cz91","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918"]},{"id":"https://openalex.org/I4392021217","display_name":"Centre d'Etudes et de Recherche sur le M\u00e9dicament de Normandie","ror":"https://ror.org/012jsqx30","country_code":null,"type":"facility","lineage":["https://openalex.org/I4210105918","https://openalex.org/I4392021217","https://openalex.org/I98702875"]},{"id":"https://openalex.org/I98702875","display_name":"Universit\u00e9 de Caen Normandie","ror":"https://ror.org/051kpcy16","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I98702875"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Ronan Bureau","raw_affiliation_strings":["Centre d'Etudes Et de Recherche Sur Le M\u00e9dicament de Normandie, Normandie Universit\u00e9, UNICAEN, CERMN, 14000, Caen, France. ronan.bureau@unicaen.fr","Centre d'Etudes Et de Recherche Sur Le M\u00e9dicament de Normandie, Normandie Universit\u00e9, UNICAEN, CERMN, 14000, Caen, France"],"affiliations":[{"raw_affiliation_string":"Centre d'Etudes Et de Recherche Sur Le M\u00e9dicament de Normandie, Normandie Universit\u00e9, UNICAEN, CERMN, 14000, Caen, France. ronan.bureau@unicaen.fr","institution_ids":["https://openalex.org/I98702875","https://openalex.org/I4210105918"]},{"raw_affiliation_string":"Centre d'Etudes Et de Recherche Sur Le M\u00e9dicament de Normandie, Normandie Universit\u00e9, UNICAEN, CERMN, 14000, Caen, France","institution_ids":["https://openalex.org/I4392021217","https://openalex.org/I98702875","https://openalex.org/I4210105918"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":11,"corresponding_author_ids":["https://openalex.org/A5002365041"],"corresponding_institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I194210350","https://openalex.org/I4210105918","https://openalex.org/I4210139483","https://openalex.org/I98702875"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1845,"currency":"EUR","value_usd":1989},"fwci":1.3622,"has_fulltext":true,"cited_by_count":7,"citation_normalized_percentile":{"value":0.84380497,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"15","issue":"1","first_page":"116","last_page":"116"},"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/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.9939000010490417,"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":0.9818000197410583,"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/pharmacophore","display_name":"Pharmacophore","score":0.9943573474884033},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.599238932132721},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.49884843826293945},{"id":"https://openalex.org/keywords/identification","display_name":"Identification (biology)","score":0.4757421016693115},{"id":"https://openalex.org/keywords/identifier","display_name":"Identifier","score":0.41809168457984924},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3559408187866211},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3471081852912903},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.247441828250885},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.12494060397148132}],"concepts":[{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.9943573474884033},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.599238932132721},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.49884843826293945},{"id":"https://openalex.org/C116834253","wikidata":"https://www.wikidata.org/wiki/Q2039217","display_name":"Identification (biology)","level":2,"score":0.4757421016693115},{"id":"https://openalex.org/C154504017","wikidata":"https://www.wikidata.org/wiki/Q853614","display_name":"Identifier","level":2,"score":0.41809168457984924},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3559408187866211},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3471081852912903},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.247441828250885},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.12494060397148132},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C59822182","wikidata":"https://www.wikidata.org/wiki/Q441","display_name":"Botany","level":1,"score":0.0}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.1186/s13321-023-00782-0","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-023-00782-0","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-023-00782-0","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:38031134","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38031134","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:HAL:hal-04313812v1","is_oa":true,"landing_page_url":"https://hal.science/hal-04313812","pdf_url":"https://hal.science/hal-04313812/document","source":{"id":"https://openalex.org/S4406922466","display_name":"SPIRE - Sciences Po Institutional REpository","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"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":"Journal of Cheminformatics, 2023, 15 (1), pp.116. ⟨10.1186/s13321-023-00782-0⟩","raw_type":"Journal articles"},{"id":"pmh:oai:pubmedcentral.nih.gov:10685576","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10685576","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10685576/pdf/13321_2023_Article_782.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 Cheminform","raw_type":"Text"},{"id":"pmh:oai:doaj.org/article:d8b69a94ae2f424a8732b836ea448583","is_oa":true,"landing_page_url":"https://doaj.org/article/d8b69a94ae2f424a8732b836ea448583","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 15, Iss 1, Pp 1-18 (2023)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1186/s13321-023-00782-0","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-023-00782-0","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-023-00782-0","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":[{"id":"https://metadata.un.org/sdg/10","display_name":"Reduced inequalities","score":0.7300000190734863}],"awards":[{"id":"https://openalex.org/G2402987151","display_name":null,"funder_award_id":"ANR-20-CE","funder_id":"https://openalex.org/F4320320883","funder_display_name":"Agence Nationale de la Recherche"},{"id":"https://openalex.org/G3627389727","display_name":null,"funder_award_id":"ANR-20-CE-23-0023","funder_id":"https://openalex.org/F4320320883","funder_display_name":"Agence Nationale de la Recherche"}],"funders":[{"id":"https://openalex.org/F4320320883","display_name":"Agence Nationale de la Recherche","ror":"https://ror.org/00rbzpz17"}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4389147135.pdf"},"referenced_works_count":23,"referenced_works":["https://openalex.org/W91252228","https://openalex.org/W170728857","https://openalex.org/W1191502296","https://openalex.org/W1975875968","https://openalex.org/W2031372687","https://openalex.org/W2037495958","https://openalex.org/W2045671967","https://openalex.org/W2057394321","https://openalex.org/W2093397547","https://openalex.org/W2117169652","https://openalex.org/W2140947746","https://openalex.org/W2159675211","https://openalex.org/W2265686956","https://openalex.org/W2345581151","https://openalex.org/W2494768458","https://openalex.org/W2558999090","https://openalex.org/W2761936011","https://openalex.org/W2797009551","https://openalex.org/W2960858043","https://openalex.org/W4205751552","https://openalex.org/W4210729636","https://openalex.org/W4211073723","https://openalex.org/W4226236081"],"related_works":["https://openalex.org/W42225299","https://openalex.org/W2943414817","https://openalex.org/W2197392606","https://openalex.org/W1605005150","https://openalex.org/W3184587995","https://openalex.org/W3092402433","https://openalex.org/W2902128418","https://openalex.org/W2385923153","https://openalex.org/W2511683653","https://openalex.org/W2770470780"],"abstract_inverted_index":{"This":[0],"paper":[1],"presents":[2],"a":[3,15,19,23,33,66,127],"novel":[4],"approach":[5],"called":[6],"Pharmacophore":[7,107],"Activity":[8,68,108],"Delta":[9,109],"for":[10,58],"extracting":[11],"outstanding":[12],"pharmacophores":[13,57],"from":[14,89],"chemogenomic":[16],"dataset,":[17],"with":[18,119],"specific":[20],"focus":[21],"on":[22,129],"kinase":[24],"target":[25],"known":[26],"as":[27,38,48,65],"BCR-ABL.":[28],"The":[29,112,124],"method":[30],"involves":[31],"constructing":[32],"Hasse":[34],"diagram,":[35],"referred":[36],"to":[37,53,73,102,134],"the":[39,44,54,90,98],"pharmacophore":[40,62,113],"network,":[41],"by":[42],"utilizing":[43],"subgraph":[45],"partial":[46],"order":[47],"an":[49],"initial":[50],"step,":[51],"leading":[52],"identification":[55],"of":[56,93],"further":[59],"evaluation.":[60],"A":[61],"is":[63],"classified":[64],"'Pharmacophore":[67],"Delta'":[69],"if":[70],"its":[71,94],"capability":[72,92],"effectively":[74],"discriminate":[75],"between":[76],"active":[77,120],"vs":[78],"inactive":[79,122],"molecules":[80,100],"significantly":[81],"deviates":[82],"(by":[83],"at":[84],"least":[85],"\u03b4":[86],"standard":[87],"deviations)":[88],"mean":[91],"related":[95],"pharmacophores.":[96],"Among":[97],"1479":[99],"associated":[101,118],"BCR-ABL":[103],"binding":[104],"data,":[105],"130":[106],"were":[110],"identified.":[111],"network":[114],"reveals":[115],"distinct":[116],"regions":[117],"and":[121],"molecules.":[123],"study":[125],"includes":[126],"discussion":[128],"representative":[130],"key":[131],"areas":[132],"linked":[133],"different":[135],"pharmacophores,":[136],"emphasizing":[137],"structure-activity":[138],"relationships.":[139]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":1}],"updated_date":"2026-04-21T08:09:41.155169","created_date":"2025-10-10T00:00:00"}