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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

Antibody co-design represents a critical frontier in drug development, where accurate prediction of both 1D sequence and 3D structure of complementarity-determining regions (CDRs) is essential for targeting specific epitopes. Despite recent…

Biomolecules · Quantitative Biology 2025-02-27 Jiayang Wu , Xingyi Zhang , Xiangyu Dong , Kun Xie , Ziqi Liu , Wensheng Gan , Sibo Wang , Le Song

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

Recent advancements in protein design have leveraged diffusion models to generate structural scaffolds, followed by a process known as protein inverse folding, which involves sequence inference on these scaffolds. However, these…

Biomolecules · Quantitative Biology 2025-02-27 Xingyi Zhang , Kun Xie , Ningqiao Huang , Wei Liu , Peilin Zhao , Sibo Wang , Kangfei Zhao , Biaobin Jiang

Apparent parallels between natural language and biological sequence have led to a recent surge in the application of deep language models (LMs) to the analysis of antibody and other biological sequences. However, a lack of a rigorous…

Quantitative Methods · Quantitative Biology 2024-08-06 Mai Ha Vu , Philippe A. Robert , Rahmad Akbar , Bartlomiej Swiatczak , Geir Kjetil Sandve , Dag Trygve Truslew Haug , Victor Greiff

Antibodies are versatile proteins that can bind to pathogens and provide effective protection for human body. Recently, deep learning-based computational antibody design has attracted popular attention since it automatically mines the…

Biomolecules · Quantitative Biology 2022-11-18 Kaiyuan Gao , Lijun Wu , Jinhua Zhu , Tianbo Peng , Yingce Xia , Liang He , Shufang Xie , Tao Qin , Haiguang Liu , Kun He , Tie-Yan Liu

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

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

Antibodies are proteins produced by the immune system that can identify and neutralise a wide variety of antigens with high specificity and affinity, and constitute the most successful class of biotherapeutics. With the advent of…

Biomolecules · Quantitative Biology 2024-03-27 Henry Kenlay , Frédéric A. Dreyer , Aleksandr Kovaltsuk , Dom Miketa , Douglas Pires , Charlotte M. Deane

Antibody-facilitated immune responses are central to the body's defense against pathogens, viruses, and other foreign invaders. The ability of antibodies to specifically bind and neutralize antigens is vital for maintaining immunity. Over…

Machine Learning · Computer Science 2025-06-12 Delower Hossain , Ehsan Saghapour , Kevin Song , Jake Y. Chen

Antibody therapeutics has been extensively studied in drug discovery and development within the past decades. One increasingly popular focus in the antibody discovery pipeline is the optimization step for therapeutic leads. Both traditional…

Biomolecules · Quantitative Biology 2022-08-16 Yue Kang , Dawei Leng , Jinjiang Guo , Lurong Pan

Designing antibody sequences to better resemble those observed in natural human repertoires is a key challenge in biologics development. We introduce IgCraft: a multi-purpose model for paired human antibody sequence generation, built on…

Biomolecules · Quantitative Biology 2025-04-16 Matthew Greenig , Haowen Zhao , Vladimir Radenkovic , Aubin Ramon , Pietro Sormanni

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 canonically Y-shaped multimeric proteins capable of highly specific molecular recognition. The CDRH3 region located at the tip of variable chains of an antibody dominates antigen-binding specificity. Therefore, it is a…

In recent decades, antibodies have emerged as indispensable therapeutics for combating diseases, particularly viral infections. However, their development has been hindered by limited structural information and labor-intensive engineering…

Biomolecules · Quantitative Biology 2023-09-01 Hongtai Jing , Zhengtao Gao , Sheng Xu , Tao Shen , Zhangzhi Peng , Shwai He , Tao You , Shuang Ye , Wei Lin , Siqi Sun

The specific region of an antibody responsible for binding to an antigen, known as the paratope, is essential for immune recognition. Accurate identification of this small yet critical region can accelerate the development of therapeutic…

Biomolecules · Quantitative Biology 2025-10-08 Gabriel Athènes , Adam Woolfe , Thierry Mora , Aleksandra M. Walczak

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

Predicting immunoglobulin-antigen (Ig-Ag) binding remains a significant challenge due to the paucity of experimentally-resolved complexes and the limited accuracy of de novo Ig structure prediction. We introduce IgPose, a generalizable…

Machine Learning · Computer Science 2026-03-17 Tien-Cuong Bui , Injae Chung , Wonjun Lee , Junsu Ko , Juyong Lee

In the recent years, therapeutic use of antibodies has seen a huge growth, due to their inherent proprieties and technological advances in the methods used to study and characterize them. Effective design and engineering of antibodies for…

Biomolecules · Quantitative Biology 2020-05-08 Francesco Ambrosetti , Zuzana Jandova , Alexandre M. J. J. Bonvin

Accurate prediction of antibody structure is a central task in the design and development of monoclonal antibodies, notably to understand both their developability and their binding properties. In this article, we introduce ABodyBuilder3,…

Biomolecules · Quantitative Biology 2024-06-03 Henry Kenlay , Frédéric A. Dreyer , Daniel Cutting , Daniel Nissley , Charlotte M. Deane
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