Computational Algorithms, Methods, and Tools for Antibody Design

National Institute Of Allergy And Infectious Diseases

Investigators

Linked publications & trials

Abstract

Advances in structural biology have provided atomic-level insight into antibody-antigen interactions, while computational biology enables precise modification of protein structures. These combined capabilities have improved antibody properties, including antigen binding and neutralization. Recent successes, such as paratope transplantation onto protein scaffolds and immune-focusing strategies through computer-aided design, demonstrate the potential of computational approaches. However, effective antibody design requires moving beyond established tools toward the development of a diverse set of algorithms, methods, and software tailored to protein analysis, modeling, and engineering. This includes strategies for manipulating quaternary structures and protein-ligand interactions. In this context, we are addressing key technological challenges by creating novel computational approaches specifically optimized for antibody design, aiming to accelerate the rational development of therapeutics with enhanced efficacy and specificity.