{"id":32314,"date":"2026-01-21T17:01:43","date_gmt":"2026-01-21T17:01:43","guid":{"rendered":"https:\/\/lamarr-institute.org\/publication\/context-dependent-similarity-analysis-of-analogue-series-for-structure-activity-relationship-transfer-based-on-a-concept-from-natural-language-processing\/"},"modified":"2026-06-08T13:19:49","modified_gmt":"2026-06-08T13:19:49","slug":"context-dependent-similarity-analysis-of-analogue-series-for-structure-activity-relationship-transfer-based-on-a-concept-from-natural-language-processing","status":"publish","type":"publication","link":"https:\/\/lamarr-institute.org\/de\/publication\/context-dependent-similarity-analysis-of-analogue-series-for-structure-activity-relationship-transfer-based-on-a-concept-from-natural-language-processing\/","title":{"rendered":"Context-dependent similarity analysis of analogue series for structure\u2013activity relationship transfer based on a concept from natural language processing"},"content":{"rendered":"<p>Analogue series ({AS}) are generated during compound optimization in medicinal chemistry and are the major source of structure\u2013activity relationship ({SAR}) information. Pairs of active {AS} consisting of compounds with corresponding substituents and comparable potency progression represent {SAR} transfer events for the same target or across different targets. We report a new computational approach to systematically search for {SAR} transfer series that combines an {AS} alignment algorithm with context-depending similarity assessment based on vector embeddings adapted from natural language processing. The methodology comprehensively accounts for substituent similarity, identifies non-classical bioisosteres, captures substituent-property relationships, and generates accurate {AS} alignments. Context-dependent similarity assessment is conceptually novel in computational medicinal chemistry and should also be of interest for other applications.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Analogue series ({AS}) are generated during compound optimization in medicinal chemistry and are the major source of structure\u2013activity relationship ({SAR}) information. Pairs of active {AS} consisting of compounds with corresponding substituents and comparable potency progression represent {SAR} transfer events for the same target or across different targets. We report a new computational approach to systematically search for {SAR} transfer series that combines an {AS} alignment algorithm with context-depending similarity assessment [&hellip;]<\/p>\n","protected":false},"author":12,"featured_media":0,"template":"","meta":{"_acf_changed":false,"footnotes":""},"publication-type":[30],"class_list":["post-32314","publication","type-publication","status-publish","hentry","publication-type-article"],"acf":[],"publishpress_future_workflow_manual_trigger":{"enabledWorkflows":[]},"_links":{"self":[{"href":"https:\/\/lamarr-institute.org\/de\/wp-json\/wp\/v2\/publication\/32314","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/lamarr-institute.org\/de\/wp-json\/wp\/v2\/publication"}],"about":[{"href":"https:\/\/lamarr-institute.org\/de\/wp-json\/wp\/v2\/types\/publication"}],"author":[{"embeddable":true,"href":"https:\/\/lamarr-institute.org\/de\/wp-json\/wp\/v2\/users\/12"}],"version-history":[{"count":0,"href":"https:\/\/lamarr-institute.org\/de\/wp-json\/wp\/v2\/publication\/32314\/revisions"}],"wp:attachment":[{"href":"https:\/\/lamarr-institute.org\/de\/wp-json\/wp\/v2\/media?parent=32314"}],"wp:term":[{"taxonomy":"publication-type","embeddable":true,"href":"https:\/\/lamarr-institute.org\/de\/wp-json\/wp\/v2\/publication-type?post=32314"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}