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Enzymes, with their specific catalyzed reactions, are necessary for all aspects of life, enabling diverse biological processes and adaptations. Predicting enzyme functions is essential for understanding biological pathways, guiding drug…

机器学习 · 计算机科学 2024-10-02 Chenqing Hua , Bozitao Zhong , Sitao Luan , Liang Hong , Guy Wolf , Doina Precup , Shuangjia Zheng

Enzyme mining is rapidly evolving as a data-driven strategy to identify biocatalysts with tailored functions from the vast landscape of uncharacterized proteins. The integration of machine learning into these workflows enables…

生物大分子 · 定量生物学 2025-07-11 Yanzi Zhang , Felix Moorhoff , Sizhe Qiu , Wenjuan Dong , David Medina-Ortiz , Jing Zhao , Mehdi D. Davari

The detection of ligand binding sites for proteins is a fundamental step in Structure-Based Drug Design. Despite notable advances in recent years, existing methods, datasets, and evaluation metrics are confronted with several key…

定量方法 · 定量生物学 2025-11-12 Jigang Fan , Quanlin Wu , Shengjie Luo , Liwei Wang

Computational screening of naturally occurring proteins has the potential to identify efficient catalysts among the hundreds of millions of sequences that remain uncharacterized. Current experimental methods remain time, cost and labor…

定量方法 · 定量生物学 2024-02-13 Peter G. Mikhael , Itamar Chinn , Regina Barzilay

During the past decade, with the significant progress of computational power as well as ever-rising data availability, deep learning techniques became increasingly popular due to their excellent performance on computer vision problems. The…

Enzyme design plays a crucial role in both industrial production and biology. However, this field faces challenges due to the lack of comprehensive benchmarks and the complexity of enzyme design tasks, leading to a dearth of systematic…

生物大分子 · 定量生物学 2024-08-21 Jiangbin Zheng , Han Zhang , Qianqing Xu , An-Ping Zeng , Stan Z. Li

Revealing the functional sites of biological sequences, such as evolutionary conserved, structurally interacting or co-evolving protein sites, is a fundamental, and yet challenging task. Different frameworks and models were developed to…

定量方法 · 定量生物学 2019-06-07 Justas Dauparas , Haobo Wang , Avi Swartz , Peter Koo , Mor Nitzan , Sergey Ovchinnikov

Epitope vaccines are a promising direction to enable precision treatment for cancer, autoimmune diseases, and allergies. Effectively designing such vaccines requires accurate prediction of proteasomal cleavage in order to ensure that the…

定量方法 · 定量生物学 2022-10-26 Ingo Ziegler , Bolei Ma , Ercong Nie , Bernd Bischl , David Rügamer , Benjamin Schubert , Emilio Dorigatti

Accurate in silico modeling of the antigen processing pathway is crucial to enable personalized epitope vaccine design for cancer. An important step of such pathway is the degradation of the vaccine into smaller peptides by the proteasome,…

定量方法 · 定量生物学 2022-10-31 Emilio Dorigatti , Bernd Bischl , Benjamin Schubert

Predicting protein stability changes induced by single-point mutations has been a persistent challenge over the years, attracting immense interest from numerous researchers. The ability to precisely predict protein thermostability is…

生物大分子 · 定量生物学 2023-12-08 Yijie Zhang , Zhangyang Gao , Cheng Tan , Stan Z. Li

Enzyme is the major workhorse to carry out the diverse cellular functions. It catalyzes the biological reactions with a high specificity, with its topology playing a crucial role. For ecologically safe production of numerous bioproducts…

生物大分子 · 定量生物学 2021-06-04 Prabha Sankara Narayanan , Ashish Runthala

Enzyme Commission (EC) numbers, which associate a protein sequence with the biochemical reactions it catalyzes, are essential for the accurate understanding of enzyme functions and cellular metabolism. Many ab-initio computational…

机器学习 · 计算机科学 2023-06-07 Zhenkun Shi , Qianqian Yuan , Ruoyu Wang , Hoaran Li , Xiaoping Liao , Hongwu Ma

This paper focuses on three critical problems on protein classification. Firstly, Carbohydrate-active enzyme (CAZyme) classification can help people to understand the properties of enzymes. However, one CAZyme may belong to several classes.…

生物大分子 · 定量生物学 2023-02-23 Zhuangwei Shi , Bo Li

As a core mechanism of epigenetic regulation in eukaryotes, protein post-translational modifications (PTMs) require precise prediction to decipher dynamic life activity networks. To address the limitations of existing deep learning models…

机器学习 · 计算机科学 2025-06-09 Yiyu Lin , Yan Wang , You Zhou , Xinye Ni , Jiahui Wu , Sen Yang

Despite decades of research on data collection and model architectures, current gaze estimation models encounter significant challenges in generalizing across diverse data domains. Recent advances in self-supervised pre-training have shown…

计算机视觉与模式识别 · 计算机科学 2025-03-14 Jiawei Qin , Xucong Zhang , Yusuke Sugano

Enzymes and proteins are live driven biochemicals, which has a dramatic impact over the environment, in which it is active. So, therefore, it is highly looked-for to build such a robust and highly accurate automatic and computational model…

生物大分子 · 定量生物学 2021-01-11 Zaheer Ullah Khan , Dechang Pi , Izhar Ahmed Khan , Asif Nawaz , Jamil Ahmad , Mushtaq Hussain

Knowing the location of a protein within the cell is important for understanding its function, role in biological processes, and potential use as a drug target. Much progress has been made in developing computational methods that predict…

定量方法 · 定量生物学 2013-08-02 Ramanuja Simha , Hagit Shatkay

The knowledge of potentially druggable binding sites on proteins is an important preliminary step towards the discovery of novel drugs. The computational prediction of such areas can be boosted by following the recent major advances in the…

生物大分子 · 定量生物学 2021-02-17 Stelios K. Mylonas , Apostolos Axenopoulos , Petros Daras

Enzymes are important proteins that catalyze chemical reactions. In recent years, machine learning methods have emerged to predict enzyme function from sequence; however, there are no standardized benchmarks to evaluate these methods. We…

生物大分子 · 定量生物学 2025-06-13 Jason Yang , Ariane Mora , Shengchao Liu , Bruce J. Wittmann , Anima Anandkumar , Frances H. Arnold , Yisong Yue

Post-translational modifications (PTMs) in proteins occur after the process of translation. PTMs account for many cellular processes such as deoxyribonucleic acid (DNA) repair, cell signaling and cell death. One of the recent PTMs is…

生物大分子 · 定量生物学 2022-01-28 Olusola Odeyomi , Gergely Zaruba
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