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Proteins are the fundamental macromolecules that play diverse and crucial roles in all living matter and have tremendous implications in healthcare, manufacturing, and biotechnology. Their functions are largely determined by the sequences…

Biomolecules · Quantitative Biology 2024-09-17 Boqiao Lai

Rapid progress in deep learning has spurred its application to bioinformatics problems including protein structure prediction and design. In classic machine learning problems like computer vision, progress has been driven by standardized…

Biomolecules · Quantitative Biology 2019-02-04 Mohammed AlQuraishi

Automatic protein function prediction (AFP) is classified as a large-scale multi-label classification problem aimed at automating protein enrichment analysis to eliminate the current reliance on labor-intensive wet-lab methods. Currently,…

Quantitative Methods · Quantitative Biology 2023-07-26 Zihao Li , Changkun Jiang , Jianqiang Li

Studying the function of proteins is important for understanding the molecular mechanisms of life. The number of publicly available protein structures has increasingly become extremely large. Still, the determination of the function of a…

Machine Learning · Computer Science 2018-03-02 Wajdi Dhifli , Abdoulaye Baniré Diallo

A promising technique of discovering disease biomarkers is to measure the relative protein abundance in multiple biofluid samples through liquid chromatography with tandem mass spectrometry (LC-MS/MS) based quantitative proteomics. The key…

Computer Vision and Pattern Recognition · Computer Science 2020-09-16 Fatema Tuz Zohora , M Ziaur Rahman , Ngoc Hieu Tran , Lei Xin , Baozhen Shan , Ming Li

Protein is linked to almost every life process. Therefore, analyzing the biological structure and property of protein sequences is critical to the exploration of life, as well as disease detection and drug discovery. Traditional protein…

Machine Learning · Computer Science 2021-12-08 Yijia Xiao , Jiezhong Qiu , Ziang Li , Chang-Yu Hsieh , Jie Tang

Deep Learning (DL) algorithms hold great promise for applications in the field of computational biophysics. In fact, the vast amount of available molecular structures, as well as their notable complexity, constitutes an ideal context in…

Soft Condensed Matter · Physics 2019-01-07 Marco Giulini , Raffaello Potestio

Mass spectrometry provides a high-throughput way to identify proteins in biological samples. In a typical experiment, proteins in a sample are first broken into their constituent peptides. The resulting mixture of peptides is then subjected…

Applications · Statistics 2010-11-10 Qunhua Li , Michael J. MacCoss , Matthew Stephens

As high-throughput biological sequencing becomes faster and cheaper, the need to extract useful information from sequencing becomes ever more paramount, often limited by low-throughput experimental characterizations. For proteins, accurate…

Quantitative Methods · Quantitative Biology 2017-01-31 Xueliang Liu

The computational prediction of a protein structure from its sequence generally relies on a method to assess the quality of protein models. Most assessment methods rank candidate models using heavily engineered structural features, defined…

Biomolecules · Quantitative Biology 2018-11-26 Georgy Derevyanko , Sergei Grudinin , Yoshua Bengio , Guillaume Lamoureux

Function-guided protein design is a crucial task with significant applications in drug discovery and enzyme engineering. However, the field lacks a unified and comprehensive evaluation framework. Current models are assessed using…

Machine Learning · Computer Science 2025-09-30 Jiahao Kuang , Nuowei Liu , Jie Wang , Changzhi Sun , Tao Ji , Yuanbin Wu

In recent work we reported the vibrational spectrum of more than 100,000 known protein structures, and a self-consistent sonification method to render the spectrum in the audible range of frequencies (Extreme Mechanics Letters, 2019). Here…

Biological Physics · Physics 2020-04-17 Markus J. Buehler

Reliable analysis of intracellular dynamic processes in time-lapse fluorescence microscopy images requires complete and accurate tracking of all small particles in all time frames of the image sequences. A fundamental first step towards…

Image and Video Processing · Electrical Eng. & Systems 2024-08-16 Yao Yao , Ihor Smal , Ilya Grigoriev , Anna Akhmanova , Erik Meijering

Peptides offer great biomedical potential and serve as promising drug candidates. Currently, the majority of approved peptide drugs are directly derived from well-explored natural human peptides. It is quite necessary to utilize advanced…

Biomolecules · Quantitative Biology 2024-01-29 Yipin Lei , Xu Wang , Meng Fang , Han Li , Xiang Li , Jianyang Zeng

Protein representation learning is a challenging task that aims to capture the structure and function of proteins from their amino acid sequences. Previous methods largely ignored the fact that not all amino acids are equally important for…

Machine Learning · Computer Science 2024-04-02 Ruijie Quan , Wenguan Wang , Fan Ma , Hehe Fan , Yi Yang

This article introduces idMotif, a visual analytics framework designed to aid domain experts in the identification of motifs within protein sequences. Motifs, short sequences of amino acids, are critical for understanding the distinct…

Quantitative Methods · Quantitative Biology 2024-02-12 Ji Hwan Park , Vikash Prasad , Sydney Newsom , Fares Najar , Rakhi Rajan

Mass spectrometry is the dominant technology in the field of proteomics, enabling high-throughput analysis of the protein content of complex biological samples. Due to the complexity of the instrumentation and resulting data, sophisticated…

The inapplicability of amino acid covariation methods to small protein families has limited their use for structural annotation of whole genomes. Recently, deep learning has shown promise in allowing accurate residue-residue contact…

Biomolecules · Quantitative Biology 2019-09-10 Joe G Greener , Shaun M Kandathil , David T Jones

The de novo design of proteins refers to creating proteins with specific structures and functions that do not naturally exist. In recent years, the accumulation of high-quality protein structure and sequence data and technological…

Biomolecules · Quantitative Biology 2025-04-24 Yujie Qin , Ming He , Changyong Yu , Ming Ni , Xian Liu , Xiaochen Bo

Deep neural network (DNN) models have recently obtained state-of-the-art prediction accuracy for the transcription factor binding (TFBS) site classification task. However, it remains unclear how these approaches identify meaningful DNA…

Machine Learning · Computer Science 2016-10-20 Jack Lanchantin , Ritambhara Singh , Beilun Wang , Yanjun Qi