{"id":"https://openalex.org/W3054319032","doi":"https://doi.org/10.1021/acs.jcim.0c00900","title":"Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects","display_name":"Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects","publication_year":2020,"publication_date":"2020-08-19","ids":{"openalex":"https://openalex.org/W3054319032","doi":"https://doi.org/10.1021/acs.jcim.0c00900","mag":"3054319032","pmid":"https://pubmed.ncbi.nlm.nih.gov/32813975"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c00900","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00900","pdf_url":null,"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":null,"license_id":null,"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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5035327789","display_name":"Christina Schindler","orcid":"https://orcid.org/0000-0002-8980-048X"},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Christina E. M. Schindler","raw_affiliation_strings":["Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany"],"raw_orcid":"https://orcid.org/0000-0002-8980-048X","affiliations":[{"raw_affiliation_string":"Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037903278","display_name":"Hannah M. Baumann","orcid":"https://orcid.org/0000-0002-1736-7744"},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Hannah Baumann","raw_affiliation_strings":["Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052731255","display_name":"Andreas Blum","orcid":"https://orcid.org/0000-0003-1971-6095"},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Andreas Blum","raw_affiliation_strings":["Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021526333","display_name":"Dietrich B\u00f6se","orcid":"https://orcid.org/0000-0003-1611-7556"},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Dietrich B\u00f6se","raw_affiliation_strings":["Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073610010","display_name":"Hans\u2010Peter Buchstaller","orcid":"https://orcid.org/0000-0002-0577-8319"},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Hans-Peter Buchstaller","raw_affiliation_strings":["Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany"],"raw_orcid":"https://orcid.org/0000-0002-0577-8319","affiliations":[{"raw_affiliation_string":"Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055210850","display_name":"Lars T. Burgdorf","orcid":null},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Lars Burgdorf","raw_affiliation_strings":["Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088727374","display_name":"Daniel Cappel","orcid":"https://orcid.org/0000-0002-8460-7867"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Daniel Cappel","raw_affiliation_strings":["Schr\u00f6dinger GmbH, Q7 23, 68161 Mannheim, Germany"],"raw_orcid":"https://orcid.org/0000-0002-8460-7867","affiliations":[{"raw_affiliation_string":"Schr\u00f6dinger GmbH, Q7 23, 68161 Mannheim, Germany","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108610586","display_name":"Eugene L. Piatnitski Chekler","orcid":null},"institutions":[{"id":"https://openalex.org/I4210098679","display_name":"Ono Pharmaceutical (United States)","ror":"https://ror.org/010xeam31","country_code":"US","type":"company","lineage":["https://openalex.org/I4210098679","https://openalex.org/I4210112155"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Eugene Chekler","raw_affiliation_strings":["EMD Serono Research and Development Institute Inc., 45A Middlesex Turnpike, Billerica, Massachusetts 01821, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"EMD Serono Research and Development Institute Inc., 45A Middlesex Turnpike, Billerica, Massachusetts 01821, United States","institution_ids":["https://openalex.org/I4210098679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031073197","display_name":"Paul Czodrowski","orcid":"https://orcid.org/0000-0002-7390-8795"},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Paul Czodrowski","raw_affiliation_strings":["Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany"],"raw_orcid":"https://orcid.org/0000-0002-7390-8795","affiliations":[{"raw_affiliation_string":"Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042666401","display_name":"Dieter Dorsch","orcid":null},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Dieter Dorsch","raw_affiliation_strings":["Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020612989","display_name":"Merveille Eguida","orcid":"https://orcid.org/0000-0002-0976-0239"},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Merveille K. I. Eguida","raw_affiliation_strings":["Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059424547","display_name":"Bruce Follows","orcid":null},"institutions":[{"id":"https://openalex.org/I4210098679","display_name":"Ono Pharmaceutical (United States)","ror":"https://ror.org/010xeam31","country_code":"US","type":"company","lineage":["https://openalex.org/I4210098679","https://openalex.org/I4210112155"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Bruce Follows","raw_affiliation_strings":["EMD Serono Research and Development Institute Inc., 45A Middlesex Turnpike, Billerica, Massachusetts 01821, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"EMD Serono Research and Development Institute Inc., 45A Middlesex Turnpike, Billerica, Massachusetts 01821, United States","institution_ids":["https://openalex.org/I4210098679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067055799","display_name":"Thomas Fuch\u00df","orcid":"https://orcid.org/0000-0002-1203-7180"},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Thomas Fuch\u00df","raw_affiliation_strings":["Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064295295","display_name":"Ulrich Gr\u00e4dler","orcid":"https://orcid.org/0000-0002-1869-6945"},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ulrich Gr\u00e4dler","raw_affiliation_strings":["Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053928909","display_name":"Jakub Gunera","orcid":null},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Jakub Gunera","raw_affiliation_strings":["Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035249855","display_name":"Theresa Johnson","orcid":"https://orcid.org/0000-0002-7406-4168"},"institutions":[{"id":"https://openalex.org/I4210098679","display_name":"Ono Pharmaceutical (United States)","ror":"https://ror.org/010xeam31","country_code":"US","type":"company","lineage":["https://openalex.org/I4210098679","https://openalex.org/I4210112155"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Theresa Johnson","raw_affiliation_strings":["EMD Serono Research and Development Institute Inc., 45A Middlesex Turnpike, Billerica, Massachusetts 01821, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"EMD Serono Research and Development Institute Inc., 45A Middlesex Turnpike, Billerica, Massachusetts 01821, United States","institution_ids":["https://openalex.org/I4210098679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015544836","display_name":"Catherine Jorand Lebrun","orcid":null},"institutions":[{"id":"https://openalex.org/I4210098679","display_name":"Ono Pharmaceutical (United States)","ror":"https://ror.org/010xeam31","country_code":"US","type":"company","lineage":["https://openalex.org/I4210098679","https://openalex.org/I4210112155"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Catherine Jorand Lebrun","raw_affiliation_strings":["EMD Serono Research and Development Institute Inc., 45A Middlesex Turnpike, Billerica, Massachusetts 01821, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"EMD Serono Research and Development Institute Inc., 45A Middlesex Turnpike, Billerica, Massachusetts 01821, United States","institution_ids":["https://openalex.org/I4210098679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073142811","display_name":"Srinivasa Karra","orcid":null},"institutions":[{"id":"https://openalex.org/I4210098679","display_name":"Ono Pharmaceutical (United States)","ror":"https://ror.org/010xeam31","country_code":"US","type":"company","lineage":["https://openalex.org/I4210098679","https://openalex.org/I4210112155"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Srinivasa Karra","raw_affiliation_strings":["EMD Serono Research and Development Institute Inc., 45A Middlesex Turnpike, Billerica, Massachusetts 01821, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"EMD Serono Research and Development Institute Inc., 45A Middlesex Turnpike, Billerica, Massachusetts 01821, United States","institution_ids":["https://openalex.org/I4210098679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051073786","display_name":"Markus Klein","orcid":"https://orcid.org/0000-0003-3675-2637"},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Markus Klein","raw_affiliation_strings":["Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062050554","display_name":"Tim Knehans","orcid":null},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Tim Knehans","raw_affiliation_strings":["Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078868807","display_name":"Lisa Koetzner","orcid":null},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Lisa Koetzner","raw_affiliation_strings":["Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062799024","display_name":"Mireille Krier","orcid":"https://orcid.org/0000-0003-4912-2925"},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Mireille Krier","raw_affiliation_strings":["Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079734755","display_name":"Matthias Leiendecker","orcid":null},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Matthias Leiendecker","raw_affiliation_strings":["Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076795137","display_name":"Birgitta Leuthner","orcid":"https://orcid.org/0009-0000-5476-7854"},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Birgitta Leuthner","raw_affiliation_strings":["Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108122287","display_name":"Liwei Li","orcid":null},"institutions":[{"id":"https://openalex.org/I4210098679","display_name":"Ono Pharmaceutical (United States)","ror":"https://ror.org/010xeam31","country_code":"US","type":"company","lineage":["https://openalex.org/I4210098679","https://openalex.org/I4210112155"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Liwei Li","raw_affiliation_strings":["EMD Serono Research and Development Institute Inc., 45A Middlesex Turnpike, Billerica, Massachusetts 01821, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"EMD Serono Research and Development Institute Inc., 45A Middlesex Turnpike, Billerica, Massachusetts 01821, United States","institution_ids":["https://openalex.org/I4210098679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044127220","display_name":"Igor Mochalkin","orcid":null},"institutions":[{"id":"https://openalex.org/I4210098679","display_name":"Ono Pharmaceutical (United States)","ror":"https://ror.org/010xeam31","country_code":"US","type":"company","lineage":["https://openalex.org/I4210098679","https://openalex.org/I4210112155"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Igor Mochalkin","raw_affiliation_strings":["EMD Serono Research and Development Institute Inc., 45A Middlesex Turnpike, Billerica, Massachusetts 01821, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"EMD Serono Research and Development Institute Inc., 45A Middlesex Turnpike, Billerica, Massachusetts 01821, United States","institution_ids":["https://openalex.org/I4210098679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089491665","display_name":"Djordje M\u00fcsil","orcid":"https://orcid.org/0000-0001-7889-2940"},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Djordje Musil","raw_affiliation_strings":["Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000122219","display_name":"Constantin Neagu","orcid":null},"institutions":[{"id":"https://openalex.org/I4210098679","display_name":"Ono Pharmaceutical (United States)","ror":"https://ror.org/010xeam31","country_code":"US","type":"company","lineage":["https://openalex.org/I4210098679","https://openalex.org/I4210112155"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Constantin Neagu","raw_affiliation_strings":["EMD Serono Research and Development Institute Inc., 45A Middlesex Turnpike, Billerica, Massachusetts 01821, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"EMD Serono Research and Development Institute Inc., 45A Middlesex Turnpike, Billerica, Massachusetts 01821, United States","institution_ids":["https://openalex.org/I4210098679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013173045","display_name":"Friedrich Rippmann","orcid":"https://orcid.org/0000-0002-4604-9251"},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Friedrich Rippmann","raw_affiliation_strings":["Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany"],"raw_orcid":"https://orcid.org/0000-0002-4604-9251","affiliations":[{"raw_affiliation_string":"Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005127057","display_name":"Kai Schiemann","orcid":null},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Kai Schiemann","raw_affiliation_strings":["Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101809300","display_name":"Robert Schulz","orcid":"https://orcid.org/0000-0002-1711-1917"},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]},{"id":"https://openalex.org/I75951250","display_name":"Freie Universit\u00e4t Berlin","ror":"https://ror.org/046ak2485","country_code":"DE","type":"education","lineage":["https://openalex.org/I75951250"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Robert Schulz","raw_affiliation_strings":["Institute of Pharmacy, Freie Universit\u00e4t Berlin, K\u00f6nigin-Luise-Stra\u00dfe 2+4, 14195 Berlin, Germany","Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Pharmacy, Freie Universit\u00e4t Berlin, K\u00f6nigin-Luise-Stra\u00dfe 2+4, 14195 Berlin, Germany","institution_ids":["https://openalex.org/I75951250"]},{"raw_affiliation_string":"Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047628202","display_name":"Thomas Steinbrecher","orcid":"https://orcid.org/0000-0003-4103-2968"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Thomas Steinbrecher","raw_affiliation_strings":["Schr\u00f6dinger GmbH, Q7 23, 68161 Mannheim, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Schr\u00f6dinger GmbH, Q7 23, 68161 Mannheim, Germany","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071633595","display_name":"Eva\u2010Maria Tanzer","orcid":null},"institutions":[{"id":"https://openalex.org/I4210098679","display_name":"Ono Pharmaceutical (United States)","ror":"https://ror.org/010xeam31","country_code":"US","type":"company","lineage":["https://openalex.org/I4210098679","https://openalex.org/I4210112155"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Eva-Maria Tanzer","raw_affiliation_strings":["EMD Serono Research and Development Institute Inc., 45A Middlesex Turnpike, Billerica, Massachusetts 01821, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"EMD Serono Research and Development Institute Inc., 45A Middlesex Turnpike, Billerica, Massachusetts 01821, United States","institution_ids":["https://openalex.org/I4210098679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068904639","display_name":"Andrea Unzue Lopez","orcid":null},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Andrea Unzue Lopez","raw_affiliation_strings":["Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076733582","display_name":"Ariele Viacava Follis","orcid":null},"institutions":[{"id":"https://openalex.org/I4210098679","display_name":"Ono Pharmaceutical (United States)","ror":"https://ror.org/010xeam31","country_code":"US","type":"company","lineage":["https://openalex.org/I4210098679","https://openalex.org/I4210112155"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ariele Viacava Follis","raw_affiliation_strings":["EMD Serono Research and Development Institute Inc., 45A Middlesex Turnpike, Billerica, Massachusetts 01821, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"EMD Serono Research and Development Institute Inc., 45A Middlesex Turnpike, Billerica, Massachusetts 01821, United States","institution_ids":["https://openalex.org/I4210098679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012764076","display_name":"Ansgar Wegener","orcid":"https://orcid.org/0009-0005-5737-7460"},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ansgar Wegener","raw_affiliation_strings":["Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5078316788","display_name":"Daniel K\u00fchn","orcid":"https://orcid.org/0000-0002-0550-4174"},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Daniel Kuhn","raw_affiliation_strings":["Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":37,"corresponding_author_ids":["https://openalex.org/A5035327789","https://openalex.org/A5078316788"],"corresponding_institution_ids":["https://openalex.org/I164928964"],"apc_list":null,"apc_paid":null,"fwci":14.339,"has_fulltext":false,"cited_by_count":311,"citation_normalized_percentile":{"value":0.99450915,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"60","issue":"11","first_page":"5457","last_page":"5474"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9998999834060669,"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"}},"topics":[{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9998999834060669,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"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/T11124","display_name":"Protein purification and stability","score":0.9976999759674072,"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/benchmarking","display_name":"Benchmarking","score":0.8195048570632935},{"id":"https://openalex.org/keywords/ranking","display_name":"Ranking (information retrieval)","score":0.7268432974815369},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.698357343673706},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.6684874892234802},{"id":"https://openalex.org/keywords/scale","display_name":"Scale (ratio)","score":0.5048518776893616},{"id":"https://openalex.org/keywords/drug-development","display_name":"Drug development","score":0.47156020998954773},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4570666551589966},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.444572776556015},{"id":"https://openalex.org/keywords/biochemical-engineering","display_name":"Biochemical engineering","score":0.3641517758369446},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.36309361457824707},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3462023437023163},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3056447505950928},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.23920825123786926},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.196431964635849},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.1951187252998352},{"id":"https://openalex.org/keywords/business","display_name":"Business","score":0.19170507788658142},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.1754806637763977},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.14681681990623474},{"id":"https://openalex.org/keywords/geography","display_name":"Geography","score":0.08330196142196655}],"concepts":[{"id":"https://openalex.org/C86251818","wikidata":"https://www.wikidata.org/wiki/Q816754","display_name":"Benchmarking","level":2,"score":0.8195048570632935},{"id":"https://openalex.org/C189430467","wikidata":"https://www.wikidata.org/wiki/Q7293293","display_name":"Ranking (information retrieval)","level":2,"score":0.7268432974815369},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.698357343673706},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.6684874892234802},{"id":"https://openalex.org/C2778755073","wikidata":"https://www.wikidata.org/wiki/Q10858537","display_name":"Scale (ratio)","level":2,"score":0.5048518776893616},{"id":"https://openalex.org/C64903051","wikidata":"https://www.wikidata.org/wiki/Q2198549","display_name":"Drug development","level":3,"score":0.47156020998954773},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4570666551589966},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.444572776556015},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.3641517758369446},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.36309361457824707},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3462023437023163},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3056447505950928},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.23920825123786926},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.196431964635849},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.1951187252998352},{"id":"https://openalex.org/C144133560","wikidata":"https://www.wikidata.org/wiki/Q4830453","display_name":"Business","level":0,"score":0.19170507788658142},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.1754806637763977},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.14681681990623474},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.08330196142196655},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","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},{"id":"https://openalex.org/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","level":1,"score":0.0},{"id":"https://openalex.org/C162853370","wikidata":"https://www.wikidata.org/wiki/Q39809","display_name":"Marketing","level":1,"score":0.0}],"mesh":[{"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":"D011446","descriptor_name":"Prospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011446","descriptor_name":"Prospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011446","descriptor_name":"Prospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012189","descriptor_name":"Retrospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012189","descriptor_name":"Retrospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012189","descriptor_name":"Retrospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.0c00900","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00900","pdf_url":null,"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:32813975","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/32813975","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}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.44999998807907104,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":96,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1553864921","https://openalex.org/W1556779599","https://openalex.org/W1911670820","https://openalex.org/W1968772718","https://openalex.org/W1984481443","https://openalex.org/W1985588649","https://openalex.org/W1987275960","https://openalex.org/W1990724722","https://openalex.org/W1995152253","https://openalex.org/W2000815209","https://openalex.org/W2001150554","https://openalex.org/W2004223513","https://openalex.org/W2005273025","https://openalex.org/W2014060139","https://openalex.org/W2016720110","https://openalex.org/W2018010296","https://openalex.org/W2020270227","https://openalex.org/W2027423337","https://openalex.org/W2031168104","https://openalex.org/W2032187756","https://openalex.org/W2032427406","https://openalex.org/W2050226017","https://openalex.org/W2057593004","https://openalex.org/W2059180549","https://openalex.org/W2060433756","https://openalex.org/W2062260122","https://openalex.org/W2070753604","https://openalex.org/W2074273453","https://openalex.org/W2074631079","https://openalex.org/W2093755925","https://openalex.org/W2103034037","https://openalex.org/W2104630281","https://openalex.org/W2106383417","https://openalex.org/W2128629409","https://openalex.org/W2129153475","https://openalex.org/W2131643298","https://openalex.org/W2139447954","https://openalex.org/W2147993766","https://openalex.org/W2154670681","https://openalex.org/W2155478691","https://openalex.org/W2157599496","https://openalex.org/W2160807621","https://openalex.org/W2161605421","https://openalex.org/W2173076998","https://openalex.org/W2222589778","https://openalex.org/W2278606348","https://openalex.org/W2313116527","https://openalex.org/W2314876602","https://openalex.org/W2327000477","https://openalex.org/W2327581403","https://openalex.org/W2330799739","https://openalex.org/W2468923062","https://openalex.org/W2475259576","https://openalex.org/W2477513509","https://openalex.org/W2549686806","https://openalex.org/W2552522590","https://openalex.org/W2554109484","https://openalex.org/W2560233715","https://openalex.org/W2564264868","https://openalex.org/W2606142660","https://openalex.org/W2607560340","https://openalex.org/W2622702362","https://openalex.org/W2630248196","https://openalex.org/W2765209572","https://openalex.org/W2767829222","https://openalex.org/W2784827262","https://openalex.org/W2793701070","https://openalex.org/W2891791233","https://openalex.org/W2893162594","https://openalex.org/W2895634053","https://openalex.org/W2896550067","https://openalex.org/W2898021236","https://openalex.org/W2899223751","https://openalex.org/W2899481329","https://openalex.org/W2900090807","https://openalex.org/W2904369940","https://openalex.org/W2908609756","https://openalex.org/W2910318997","https://openalex.org/W2912818999","https://openalex.org/W2917351232","https://openalex.org/W2921098500","https://openalex.org/W2941138866","https://openalex.org/W2949223833","https://openalex.org/W2951039542","https://openalex.org/W2966142515","https://openalex.org/W2967253501","https://openalex.org/W2990010612","https://openalex.org/W2990448843","https://openalex.org/W2997905884","https://openalex.org/W3004371033","https://openalex.org/W3008003211","https://openalex.org/W3027827456","https://openalex.org/W3198971594","https://openalex.org/W4250719744","https://openalex.org/W4299627282"],"related_works":["https://openalex.org/W4238897586","https://openalex.org/W435179959","https://openalex.org/W2619091065","https://openalex.org/W2059640416","https://openalex.org/W1490753184","https://openalex.org/W2284465472","https://openalex.org/W2291782699","https://openalex.org/W1993948687","https://openalex.org/W2127264463","https://openalex.org/W2764191054"],"abstract_inverted_index":{"Accurate":[0],"ranking":[1],"of":[2,17,60,64,96,148],"compounds":[3],"with":[4],"regards":[5],"to":[6,10,20,34,87,137],"their":[7],"binding":[8,36],"affinity":[9],"a":[11,91],"protein":[12],"using":[13,110],"computational":[14],"methods":[15],"is":[16],"great":[18],"interest":[19],"pharmaceutical":[21],"research.":[22],"Physics-based":[23],"free":[24,111,149],"energy":[25,112,150],"calculations":[26,113],"are":[27],"regarded":[28],"as":[29],"the":[30,58,65,106,138],"most":[31],"rigorous":[32],"way":[33],"estimate":[35],"affinity.":[37],"In":[38],"recent":[39],"years,":[40],"many":[41],"retrospective":[42],"studies":[43],"carried":[44],"out":[45],"both":[46],"in":[47,68,73,114],"academia":[48],"and":[49,119,145],"industry":[50,75],"have":[51],"demonstrated":[52],"its":[53],"potential.":[54],"Here,":[55],"we":[56,135],"present":[57],"results":[59,88,102],"large-scale":[61],"prospective":[62,85],"application":[63],"FEP+":[66],"method":[67,128,143],"active":[69],"drug":[70,116],"discovery":[71,117],"projects":[72,118],"an":[74],"setting":[76],"at":[77],"Merck":[78],"KGaA,":[79],"Darmstadt,":[80],"Germany.":[81],"We":[82],"compare":[83],"these":[84],"data":[86,133],"obtained":[89],"on":[90],"new":[92,131],"diverse,":[93],"public":[94,132],"benchmark":[95],"eight":[97],"pharmaceutically":[98],"relevant":[99],"targets.":[100],"Our":[101],"offer":[103],"insights":[104],"into":[105],"challenges":[107],"faced":[108],"when":[109],"real-life":[115],"identify":[120],"limitations":[121],"that":[122],"could":[123],"be":[124],"tackled":[125],"by":[126],"future":[127],"development.":[129],"The":[130],"set":[134],"provide":[136],"community":[139],"can":[140],"support":[141],"further":[142],"development":[144],"comparative":[146],"benchmarking":[147],"calculations.":[151]},"counts_by_year":[{"year":2026,"cited_by_count":24},{"year":2025,"cited_by_count":53},{"year":2024,"cited_by_count":61},{"year":2023,"cited_by_count":66},{"year":2022,"cited_by_count":41},{"year":2021,"cited_by_count":44},{"year":2020,"cited_by_count":21}],"updated_date":"2026-06-13T07:54:00.901334","created_date":"2025-10-10T00:00:00"}
