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Numerous cellular functions rely on protein$\unicode{x2013}$protein interactions. Efforts to comprehensively characterize them remain challenged however by the diversity of molecular recognition mechanisms employed within the proteome. Deep…

Biomolecules · Quantitative Biology 2023-12-08 Julia R. Rogers , Gergő Nikolényi , Mohammed AlQuraishi

We are now witnessing significant progress of deep learning methods in a variety of tasks (or datasets) of proteins. However, there is a lack of a standard benchmark to evaluate the performance of different methods, which hinders the…

Machine Learning · Computer Science 2022-09-20 Minghao Xu , Zuobai Zhang , Jiarui Lu , Zhaocheng Zhu , Yangtian Zhang , Chang Ma , Runcheng Liu , Jian Tang

Recent computational advances in the accurate prediction of protein three-dimensional (3D) structures from amino acid sequences now present a unique opportunity to decipher the interrelationships between proteins. This task entails--but is…

Biomolecules · Quantitative Biology 2020-05-19 Menuka Jaiswal , Saad Saleem , Yonghyeon Kweon , Eli J Draizen , Stella Veretnik , Cameron Mura , Philip E. Bourne

Representation learning and \emph{de novo} generation of proteins are pivotal computational biology tasks. Whilst natural language processing (NLP) techniques have proven highly effective for protein sequence modelling, structure modelling…

Quantitative Methods · Quantitative Biology 2025-01-08 Benoit Gaujac , Jérémie Donà , Liviu Copoiu , Timothy Atkinson , Thomas Pierrot , Thomas D. Barrett

Proteins are macromolecules responsible for essential functions in almost all living organisms. Designing reasonable proteins with desired functions is crucial. A protein's sequence and structure are strongly correlated and they together…

Machine Learning · Computer Science 2024-01-10 Zhenqiao Song , Yunlong Zhao , Wenxian Shi , Yang Yang , Lei Li

Classification of proteins based on their structure provides a valuable resource for studying protein structure, function and evolutionary relationships. With the rapidly increasing number of known protein structures, manual and…

Computational Engineering, Finance, and Science · Computer Science 2009-07-14 Oktie Hassanzadeh

Structure determination is key to understanding protein function at a molecular level. Whilst significant advances have been made in predicting structure and function from amino acid sequence, researchers must still rely on expensive,…

Computer Vision and Pattern Recognition · Computer Science 2020-09-01 Alexander Hudson , Shaogang Gong

Protein language models (pLMs) have recently gained significant attention for their ability to uncover relationships between sequence, structure, and function from evolutionary statistics, thereby accelerating therapeutic drug discovery.…

Machine Learning · Computer Science 2026-03-04 Darshan Patil , Pranshu Malviya , Mathieu Reymond , Quentin Fournier , Sarath Chandar

Proteins, as essential biomolecules, play a central role in biological processes, including metabolic reactions and DNA replication. Accurate prediction of their properties and functions is crucial in biological applications. Recent…

Computation and Language · Computer Science 2025-05-30 Wei Wu , Chao Wang , Liyi Chen , Mingze Yin , Yiheng Zhu , Kun Fu , Jieping Ye , Hui Xiong , Zheng Wang

In recent years, there has been a surge in the development of 3D structure-based pre-trained protein models, representing a significant advancement over pre-trained protein language models in various downstream tasks. However, most existing…

Machine Learning · Computer Science 2024-06-04 Jiale Zhao , Wanru Zhuang , Jia Song , Yaqi Li , Shuqi Lu

Proteins are miniature machines whose function depends on their three-dimensional (3D) structure. Determining this structure computationally remains an unsolved grand challenge. A major bottleneck involves selecting the most accurate…

Quantitative Methods · Quantitative Biology 2020-11-30 Stephan Eismann , Patricia Suriana , Bowen Jing , Raphael J. L. Townshend , Ron O. Dror

The prediction of protein structures from sequences is an important task for function prediction, drug design, and related biological processes understanding. Recent advances have proved the power of language models (LMs) in processing the…

Quantitative Methods · Quantitative Biology 2022-12-01 Bozhen Hu , Jun Xia , Jiangbin Zheng , Cheng Tan , Yufei Huang , Yongjie Xu , Stan Z. Li

Proteins are essential biological macromolecules that execute life functions. Local structural motifs, such as active sites, are the most critical components for linking structure to function and are key to understanding protein evolution…

Quantitative Methods · Quantitative Biology 2026-04-10 Zhiyu Wang , Bingxin Zhou , Jing Wang , Yang Tan , Weishu Zhao , Pietro Liò , Liang Hong

In recent era prediction of enzyme class from an unknown protein is one of the challenging tasks in bioinformatics. Day to day the number of proteins is increases as result the prediction of enzyme class gives a new opportunity to…

Machine Learning · Computer Science 2019-01-21 Chhote Lal Prasad Gupta , Anand Bihari , Sudhakar Tripathi

Understanding protein sequences is vital and urgent for biology, healthcare, and medicine. Labeling approaches are expensive yet time-consuming, while the amount of unlabeled data is increasing quite faster than that of the labeled data due…

Computation and Language · Computer Science 2021-11-01 Liang He , Shizhuo Zhang , Lijun Wu , Huanhuan Xia , Fusong Ju , He Zhang , Siyuan Liu , Yingce Xia , Jianwei Zhu , Pan Deng , Bin Shao , Tao Qin , Tie-Yan Liu

Proteins perform critical processes in all living systems: converting solar energy into chemical energy, replicating DNA, as the basis of highly performant materials, sensing and much more. While an incredible range of functionality has…

Biomolecules · Quantitative Biology 2021-09-29 Leonardo V. Castorina , Rokas Petrenas , Kartic Subr , Christopher W. Wood

Accurate localization of proteins from fluorescence microscopy images is challenging due to the inter-class similarities and intra-class disparities introducing grave concerns in addressing multi-class classification problems. Conventional…

Computer Vision and Pattern Recognition · Computer Science 2021-10-11 Muhammad Tahir , Saeed Anwar , Ajmal Mian , Abdul Wahab Muzaffar

The potential of deep learning has been recognized in the protein structure prediction community for some time, and became indisputable after CASP13. In CASP14, deep learning has boosted the field to unanticipated levels reaching…

Biomolecules · Quantitative Biology 2021-09-14 Elodie Laine , Stephan Eismann , Arne Elofsson , Sergei Grudinin

Protein structure prediction is a challenging and unsolved problem in computer science. Proteins are the sequence of amino acids connected together by single peptide bond. The combinations of the twenty primary amino acids are the…

Computational Engineering, Finance, and Science · Computer Science 2015-10-12 Mahmood A. Rashid , Firas Khatib , Abdul Sattar

Compound-Protein Interaction (CPI) prediction aims to predict the pattern and strength of compound-protein interactions for rational drug discovery. Existing deep learning-based methods utilize only the single modality of protein sequences…

Biomolecules · Quantitative Biology 2024-02-14 Lirong Wu , Yufei Huang , Cheng Tan , Zhangyang Gao , Bozhen Hu , Haitao Lin , Zicheng Liu , Stan Z. Li