{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["20(2)"],"submitter":["Licari G"],"funding":["Boehringer Ingelheim"],"pubmed_abstract":["Adequate stability, manufacturability, and safety are crucial to bringing an antibody-based biotherapeutic to the market. Following the concept of holistic in silico developability, we introduce a physicochemical description of 91 market-stage antibody-based biotherapeutics based on orthogonal molecular properties of variable regions (Fvs) embedded in different simulation environments, mimicking conditions experienced by antibodies during manufacturing, formulation, and in vivo. In this work, the evaluation of molecular properties includes conformational flexibility of the Fvs using molecular dynamics (MD) simulations. The comparison between static homology models and simulations shows that MD significantly affects certain molecular descriptors like surface molecular patches. Moreover, the"],"journal":["Molecular pharmaceutics"],"pagination":["1096-1111"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9906779"],"repository":["biostudies-literature"],"pubmed_title":["Embedding Dynamics in Intrinsic Physicochemical Profiles of Market-Stage Antibody-Based Biotherapeutics."],"pmcid":["PMC9906779"],"pubmed_authors":["Martin KP","Mozdzierz J","Karow-Zwick AR","Licari G","Marlow MS","Crames M","Bauer J","Kumar S"],"additional_accession":[]},"is_claimable":false,"name":"Embedding Dynamics in Intrinsic Physicochemical Profiles of Market-Stage Antibody-Based Biotherapeutics.","description":"Adequate stability, manufacturability, and safety are crucial to bringing an antibody-based biotherapeutic to the market. Following the concept of holistic in silico developability, we introduce a physicochemical description of 91 market-stage antibody-based biotherapeutics based on orthogonal molecular properties of variable regions (Fvs) embedded in different simulation environments, mimicking conditions experienced by antibodies during manufacturing, formulation, and in vivo. In this work, the evaluation of molecular properties includes conformational flexibility of the Fvs using molecular dynamics (MD) simulations. The comparison between static homology models and simulations shows that MD significantly affects certain molecular descriptors like surface molecular patches. Moreover, the","dates":{"release":"2023-01-01T00:00:00Z","publication":"2023 Feb","modification":"2026-05-28T08:03:57.077Z","creation":"2025-04-04T08:35:11.488Z"},"accession":"S-EPMC9906779","cross_references":{"pubmed":["36573887"],"doi":["10.1021/acs.molpharmaceut.2c00838"]}}