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Instruments / Technical Area	Publication Details	Published	Actions
I04-Macromolecular Crystallography	Fragment-based computational design of antibodies targeting structured epitopes Mauricio Aguilar Rangel , Alice Bedwell , Elisa Costanzi , Ross J. Taylor , Rosaria Russo , Gonçalo J. L. Bernardes , Stefano Ricagno , Judith Frydman , Michele Vendruscolo , Pietro Sormanni Science Advances 8 DOI: 10.1126/sciadv.abp9540 Diamond Proposal Number(s): [20221] Open Access Show Abstract ▼ Abstract: De novo design methods hold the promise of reducing the time and cost of antibody discovery while enabling the facile and precise targeting of predetermined epitopes. Here, we describe a fragment-based method for the combinatorial design of antibody binding loops and their grafting onto antibody scaffolds. We designed and tested six single-domain antibodies targeting different epitopes on three antigens, including the receptor-binding domain of the SARS-CoV-2 spike protein. Biophysical characterization showed that all designs are stable and bind their intended targets with affinities in the nanomolar range without in vitro affinity maturation. We further discuss how a high-resolution input antigen structure is not required, as similar predictions are obtained when the input is a crystal structure or a computer-generated model. This computational procedure, which readily runs on a laptop, provides a starting point for the rapid generation of lead antibodies binding to preselected epitopes.	Nov 2022

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I04-Macromolecular Crystallography

Fragment-based computational design of antibodies targeting structured epitopes

Mauricio Aguilar Rangel , Alice Bedwell , Elisa Costanzi , Ross J. Taylor , Rosaria Russo , Gonçalo J. L. Bernardes , Stefano Ricagno , Judith Frydman , Michele Vendruscolo , Pietro Sormanni

Science Advances 8

DOI: 10.1126/sciadv.abp9540

Diamond Proposal Number(s): [20221]