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Antibodies comprise the most versatile class of binding molecules, with numerous applications in biomedicine. Computational design of antibodies involves generating novel and diverse sequences, while maintaining structural consistency.…

Biomolecules · Quantitative Biology 2023-06-21 Igor Melnyk , Vijil Chenthamarakshan , Pin-Yu Chen , Payel Das , Amit Dhurandhar , Inkit Padhi , Devleena Das

Antibodies are versatile proteins that bind to pathogens like viruses and stimulate the adaptive immune system. The specificity of antibody binding is determined by complementarity-determining regions (CDRs) at the tips of these Y-shaped…

Biomolecules · Quantitative Biology 2022-01-31 Wengong Jin , Jeremy Wohlwend , Regina Barzilay , Tommi Jaakkola

Antibodies are crucial proteins produced by the immune system in response to foreign substances or antigens. The specificity of an antibody is determined by its complementarity-determining regions (CDRs), which are located in the variable…

Biomolecules · Quantitative Biology 2024-01-11 Cheng Tan , Zhangyang Gao , Lirong Wu , Jun Xia , Jiangbin Zheng , Xihong Yang , Yue Liu , Bozhen Hu , Stan Z. Li

We consider the problem of antibody sequence design given 3D structural information. Building on previous work, we propose a fine-tuned inverse folding model that is specifically optimised for antibody structures and outperforms generic…

Biomolecules · Quantitative Biology 2023-10-31 Frédéric A. Dreyer , Daniel Cutting , Constantin Schneider , Henry Kenlay , Charlotte M. Deane

Therapeutic antibodies are an essential and rapidly expanding drug modality. The binding specificity between antibodies and antigens is decided by complementarity-determining regions (CDRs) at the tips of these Y-shaped proteins. In this…

Biomolecules · Quantitative Biology 2023-11-29 Fang Wu , Stan Z. Li

Antibodies play a central role in the immune response by specifically recognizing and neutralizing antigens, and therapeutic antibodies have become major drugs for cancer and autoimmune diseases. However, their discovery still relies on…

Quantitative Methods · Quantitative Biology 2026-05-29 Xiao Luo

Therapeutic antibodies have been extensively studied in drug discovery and development in the past decades. Antibodies are specialized protective proteins that bind to antigens in a lock-to-key manner. The binding strength/affinity between…

Machine Learning · Computer Science 2024-06-21 Bohao Xu , Yanbo Wang , Wenyu Chen , Shimin Shan

Therapeutic antibody development has become an increasingly popular approach for drug development. To date, antibody therapeutics are largely developed using large scale experimental screens of antibody libraries containing hundreds of…

Quantitative Methods · Quantitative Biology 2022-10-07 Lin Li , Esther Gupta , John Spaeth , Leslie Shing , Tristan Bepler , Rajmonda Sulo Caceres

Predicting a structure of an antibody from its sequence is important since it allows for a better design process of synthetic antibodies that play a vital role in the health industry. Most of the structure of an antibody is conservative.…

Biomolecules · Quantitative Biology 2021-12-23 Natalia Zenkova , Ekaterina Sedykh , Tatiana Shugaeva , Vladislav Strashko , Timofei Ermak , Aleksei Shpilman

Recent advances in protein language models (PLMs) have demonstrated remarkable capabilities in understanding protein sequences. However, the extent to which different model architectures capture antibody-specific biological properties…

Machine Learning · Computer Science 2025-12-11 Mengren , Liu , Yixiang Zhang , Yiming , Zhang

Antibody design is valuable for therapeutic usage and biological research. Existing deep-learning-based methods encounter several key issues: 1) incomplete context for Complementarity-Determining Regions (CDRs) generation; 2) incapability…

Biomolecules · Quantitative Biology 2023-03-31 Xiangzhe Kong , Wenbing Huang , Yang Liu

Accurately measuring protein-RNA binding affinity is crucial in many biological processes and drug design. Previous computational methods for protein-RNA binding affinity prediction rely on either sequence or structure features, unable to…

Biomolecules · Quantitative Biology 2025-01-06 Rong Han , Xiaohong Liu , Tong Pan , Jing Xu , Xiaoyu Wang , Wuyang Lan , Zhenyu Li , Zixuan Wang , Jiangning Song , Guangyu Wang , Ting Chen

Antibodies are Y-shaped proteins that protect the host by binding to specific antigens, and their binding is mainly determined by the Complementary Determining Regions (CDRs) in the antibody. Despite the great progress made in CDR design,…

Quantitative Methods · Quantitative Biology 2025-01-03 Lirong Wu , Haitao Lin , Yufei Huang , Zhangyang Gao , Cheng Tan , Yunfan Liu , Tailin Wu , Stan Z. Li

Therapeutic antibody candidates often require extensive engineering to improve key functional and developability properties before clinical development. This can be achieved through iterative design, where starting molecules are optimized…

Machine Learning · Computer Science 2025-09-23 Aniruddh Raghu , Sebastian Ober , Maxwell Kazman , Hunter Elliott

Antibodies are vital proteins offering robust protection for the human body from pathogens. The development of general protein and antibody-specific pre-trained language models both facilitate antibody prediction tasks. However, there have…

Computation and Language · Computer Science 2023-03-03 Danqing Wang , Fei Ye , Hao Zhou

Antibodies safeguard our health through their precise and potent binding to specific antigens, demonstrating promising therapeutic efficacy in the treatment of numerous diseases, including COVID-19. Recent advancements in biomedical…

Machine Learning · Computer Science 2024-11-26 Mingze Yin , Hanjing Zhou , Jialu Wu , Yiheng Zhu , Yuxuan Zhan , Zitai Kong , Hongxia Xu , Chang-Yu Hsieh , Jintai Chen , Tingjun Hou , Jian Wu

Antibody design, a crucial task with significant implications across various disciplines such as therapeutics and biology, presents considerable challenges due to its intricate nature. In this paper, we tackle antigen-specific antibody…

Biomolecules · Quantitative Biology 2024-10-29 Xiangxin Zhou , Dongyu Xue , Ruizhe Chen , Zaixiang Zheng , Liang Wang , Quanquan Gu

Modern therapeutic antibody design often involves composing multi-part assemblages of individual functional domains, each of which may be derived from a different source or engineered independently. While these complex formats can expand…

Machine Learning · Computer Science 2025-09-25 Jiayi Xin , Aniruddh Raghu , Nick Bhattacharya , Adam Carr , Melanie Montgomery , Hunter Elliott

The field of antibody-based therapeutics has grown significantly in recent years, with targeted antibodies emerging as a potentially effective approach to personalized therapies. Such therapies could be particularly beneficial for complex,…

Computational antibody CDR design methods condition on antigen structure to generate binding loops, yet existing architectures conflate two fundamentally distinct sub-problems: identifying which CDR positions will contact the antigen, and…

Machine Learning · Computer Science 2026-05-22 Mansoor Ahmed , Spencer VonBank , Nadeem Taj , Sujin Lee , Naila Jan , Murray Patterson
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