ArticleMolecular pharmaceutics2025
A Pharmacophore-Based Method for Rapid and Accurate Virtual Screening of Antibody Libraries against Antigens.
Article in Molecular pharmaceutics, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- A computational pipeline to discover potential cross-reactive antibodies: a case study on coronavirus.Frontiers in cellular and infection microbiology · 2026Article
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5 authors.
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Abstract
Antibody-based biotherapeutics make up an important class of biopharmaceuticals. However, their discovery requires resource- and time-consuming laboratory processes. To ameliorate this situation, several computational methods were used to predict the structures of antibody:antigen complexes (Ab:Ag) and identify potential binders, in-silico. However, there is still a general lack of rapid virtual screening methods capable of screening large antibody libraries against a given antigen or group of antigens. In this work, we explore the application of a successful small-molecule drug discovery strategy and adapt pharmacophore-based virtual screening to the world of antibody discovery. Using a nonredundant data set of 874 Ab:Ag complexes, we have developed an automated method to create pharmacophores from the antibody complementarity determining regions. Our method is 98.6% (862 out of 874) successful at reproducing the ground truth, i.e., it can recapitulate the parental antibody:antigen complexes. In a benchmarking comparison with cognate docking, using 33 Ab:Ag complexes of
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