Active learning for affinity prediction of antibodies

arXiv:2406.07263v1 Announce Type: new
Abstract: The primary objective of most lead optimization campaigns is to enhance the binding affinity of ligands. For large molecules such as antibodies, identifying mutations that enhance antibody affinity is particularly challenging due to the combinatorial explosion of potential mutations. When the structure of the antibody-antigen complex is available, relative binding free energy (RBFE) methods can offer valuable insights into how different mutations will impact the potency and selectivity of a drug candidate, thereby reducing the …

abstract active learning antibody arxiv campaigns cs.lg ligands molecules optimization potential prediction q-bio.qm stat.ml type