{"id":"https://openalex.org/W4400989273","doi":"https://doi.org/10.1007/s10822-024-00566-0","title":"From mundane to surprising nonadditivity: drivers and impact on ML models","display_name":"From mundane to surprising nonadditivity: drivers and impact on ML models","publication_year":2024,"publication_date":"2024-07-25","ids":{"openalex":"https://openalex.org/W4400989273","doi":"https://doi.org/10.1007/s10822-024-00566-0","pmid":"https://pubmed.ncbi.nlm.nih.gov/39052103"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-024-00566-0","is_oa":false,"landing_page_url":"http://dx.doi.org/10.1007/s10822-024-00566-0","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","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/A5082708683","display_name":"Laura Guasch","orcid":"https://orcid.org/0000-0003-4990-7765"},"institutions":[{"id":"https://openalex.org/I118019719","display_name":"Roche (Switzerland)","ror":"https://ror.org/00by1q217","country_code":"CH","type":"company","lineage":["https://openalex.org/I118019719"]}],"countries":["CH"],"is_corresponding":true,"raw_author_name":"Laura Guasch","raw_affiliation_strings":["Roche Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann- La Roche AG, Basel, 4070, Switzerland. laura.guasch@roche.com","Roche Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann- La Roche AG, Basel, 4070, Switzerland"],"affiliations":[{"raw_affiliation_string":"Roche Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann- La Roche AG, Basel, 4070, Switzerland. laura.guasch@roche.com","institution_ids":[]},{"raw_affiliation_string":"Roche Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann- La Roche AG, Basel, 4070, Switzerland","institution_ids":["https://openalex.org/I118019719"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5092031247","display_name":"Niels Maeder","orcid":"https://orcid.org/0009-0007-8102-3595"},"institutions":[{"id":"https://openalex.org/I118019719","display_name":"Roche (Switzerland)","ror":"https://ror.org/00by1q217","country_code":"CH","type":"company","lineage":["https://openalex.org/I118019719"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Niels Maeder","raw_affiliation_strings":["Roche Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann- La Roche AG, Basel, 4070, Switzerland"],"affiliations":[{"raw_affiliation_string":"Roche Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann- La Roche AG, Basel, 4070, Switzerland","institution_ids":["https://openalex.org/I118019719"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015869955","display_name":"John G. Cumming","orcid":"https://orcid.org/0009-0009-3285-7555"},"institutions":[{"id":"https://openalex.org/I118019719","display_name":"Roche (Switzerland)","ror":"https://ror.org/00by1q217","country_code":"CH","type":"company","lineage":["https://openalex.org/I118019719"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"John G. Cumming","raw_affiliation_strings":["Roche Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann- La Roche AG, Basel, 4070, Switzerland"],"affiliations":[{"raw_affiliation_string":"Roche Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann- La Roche AG, Basel, 4070, Switzerland","institution_ids":["https://openalex.org/I118019719"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5078834012","display_name":"Christian Kr\u00e4mer","orcid":"https://orcid.org/0000-0001-8663-5266"},"institutions":[{"id":"https://openalex.org/I118019719","display_name":"Roche (Switzerland)","ror":"https://ror.org/00by1q217","country_code":"CH","type":"company","lineage":["https://openalex.org/I118019719"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Christian Kramer","raw_affiliation_strings":["Roche Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann- La Roche AG, Basel, 4070, Switzerland"],"affiliations":[{"raw_affiliation_string":"Roche Pharma Research and Early Development, Roche Innovation Center Basel, F. Hoffmann- La Roche AG, Basel, 4070, Switzerland","institution_ids":["https://openalex.org/I118019719"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5082708683"],"corresponding_institution_ids":["https://openalex.org/I118019719"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.14224366,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"38","issue":"1","first_page":"26","last_page":"26"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9868000149726868,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9563999772071838,"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/adme","display_name":"ADME","score":0.7601460218429565},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5033580660820007},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4551328718662262},{"id":"https://openalex.org/keywords/transformation","display_name":"Transformation (genetics)","score":0.4532928168773651},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.4491080641746521},{"id":"https://openalex.org/keywords/flexibility","display_name":"Flexibility (engineering)","score":0.4426793158054352},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3658469021320343},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.25588005781173706},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.22198861837387085},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.15205180644989014},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1177138090133667}],"concepts":[{"id":"https://openalex.org/C69366308","wikidata":"https://www.wikidata.org/wiki/Q2272286","display_name":"ADME","level":3,"score":0.7601460218429565},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5033580660820007},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4551328718662262},{"id":"https://openalex.org/C204241405","wikidata":"https://www.wikidata.org/wiki/Q461499","display_name":"Transformation (genetics)","level":3,"score":0.4532928168773651},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4491080641746521},{"id":"https://openalex.org/C2780598303","wikidata":"https://www.wikidata.org/wiki/Q65921492","display_name":"Flexibility (engineering)","level":2,"score":0.4426793158054352},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3658469021320343},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.25588005781173706},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.22198861837387085},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.15205180644989014},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1177138090133667},{"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/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"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":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-024-00566-0","is_oa":false,"landing_page_url":"http://dx.doi.org/10.1007/s10822-024-00566-0","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:39052103","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39052103","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 computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Gender equality","score":0.4399999976158142,"id":"https://metadata.un.org/sdg/5"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":32,"referenced_works":["https://openalex.org/W1530755879","https://openalex.org/W1541765387","https://openalex.org/W1976739653","https://openalex.org/W1981276685","https://openalex.org/W1987901485","https://openalex.org/W1998048173","https://openalex.org/W2005073192","https://openalex.org/W2007647898","https://openalex.org/W2015811644","https://openalex.org/W2024376582","https://openalex.org/W2036748250","https://openalex.org/W2055903184","https://openalex.org/W2059636680","https://openalex.org/W2066273100","https://openalex.org/W2090234567","https://openalex.org/W2105649494","https://openalex.org/W2332135472","https://openalex.org/W2407586185","https://openalex.org/W2426348084","https://openalex.org/W2803615944","https://openalex.org/W2888752364","https://openalex.org/W2900794471","https://openalex.org/W2906049924","https://openalex.org/W2968734407","https://openalex.org/W3173178613","https://openalex.org/W4205807150","https://openalex.org/W4241690031","https://openalex.org/W4285797776","https://openalex.org/W4297200146","https://openalex.org/W4310603653","https://openalex.org/W4313703134","https://openalex.org/W4389669481"],"related_works":["https://openalex.org/W80237960","https://openalex.org/W2088837113","https://openalex.org/W4244023852","https://openalex.org/W4308899116","https://openalex.org/W2095641063","https://openalex.org/W1504949510","https://openalex.org/W4391079412","https://openalex.org/W3208474210","https://openalex.org/W1595741244","https://openalex.org/W2098176676"],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}