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We developed an explainable deep learning framework integrating protein-protein interaction (PPI) network centrality metrics with node embeddings for cancer therapeutic target prioritization. A high-confidence PPI network was constructed…

Quantitative Methods · Quantitative Biology 2025-11-26 Adham M. Alkhadrawi , Kyungsu Kim , Arif M. Rahman , Fahad Mushabbab G. Alotaibi

Breast cancer's complexity and variability pose significant challenges in understanding its progression and guiding effective treatment. This study aims to integrate protein sequence data with expression levels to improve the molecular…

Biomolecules · Quantitative Biology 2025-10-31 Hossein Sholehrasa , Majid Jaberi-Douraki

The interaction between Ribonucleic Acids (RNAs) and proteins, also called RNA Protein Interaction (RPI), plays an important role in the life activities of organisms, including in various regulatory processes, such as gene splicing, gene…

Quantitative Methods · Quantitative Biology 2024-10-02 Danyu Li , Rubing Huang , Chenhui Cui , Dave Towey , Ling Zhou , Jinyu Tian , Bin Zou

Research in bioinformatics is a complex phenomenon as it overlaps two knowledge domains, namely, biological and computer sciences. This paper has tried to introduce an efficient data mining approach for classifying proteins into some useful…

Computational Engineering, Finance, and Science · Computer Science 2011-11-11 Muhammad Mahbubur Rahman , Arif Ul Alam , Abdullah-Al-Mamun , Tamnun E Mursalin

Learning effective protein representations is critical in a variety of tasks in biology such as predicting protein functions. Recent sequence representation learning methods based on Protein Language Models (PLMs) excel in sequence-based…

Quantitative Methods · Quantitative Biology 2023-10-19 Zuobai Zhang , Chuanrui Wang , Minghao Xu , Vijil Chenthamarakshan , Aurélie Lozano , Payel Das , Jian Tang

In this study, we propose a Kernel-PCA model designed to capture structure-function relationships in a protein. This model also enables ranking of reaction coordinates according to their impact on protein properties. By leveraging machine…

Computation and Language · Computer Science 2025-03-26 Parisa Mollaei , Amir Barati Farimani

Data mining techniques have been used by researchers for analyzing protein sequences. In protein analysis, especially in protein sequence classification, selection of feature is most important. Popular protein sequence classification…

Databases · Computer Science 2012-11-22 Suprativ Saha , Rituparna Chaki

Protein sequence classification involves feature selection for accurate classification. Popular protein sequence classification techniques involve extraction of specific features from the sequences. Researchers apply some well-known…

Computational Engineering, Finance, and Science · Computer Science 2012-11-21 Suprativ Saha , Rituparna Chaki

A goal of computational studies of protein-protein interfaces (PPIs) is to predict the binding site between two monomers that form a heterodimer. The simplest version of this problem is to rigidly re-dock the bound forms of the monomers,…

Biomolecules · Quantitative Biology 2026-01-08 Jacob Sumner , Grace Meng , Naomi Brandt , Alex T. Grigas , Andrés Córdoba , Mark D. Shattuck , Corey S. O'Hern

How do living cells achieve sufficient abundances of functional protein complexes while minimizing promiscuous non-functional interactions? Here we study this problem using a first-principle model of the cell whose phenotypic traits are…

Biomolecules · Quantitative Biology 2011-01-04 Muyoung Heo , Sergei Maslov , Eugene I. Shakhnovich

Biocatalysis is a promising approach to sustainably synthesize pharmaceuticals, complex natural products, and commodity chemicals at scale. However, the adoption of biocatalysis is limited by our ability to select enzymes that will catalyze…

Biomolecules · Quantitative Biology 2022-04-06 Samuel Goldman , Ria Das , Kevin K. Yang , Connor W. Coley

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

A large number of protein sequences are becoming available through the application of novel high-throughput sequencing technologies. Experimental functional characterization of these proteins is time-consuming and expensive, and is often…

Genomics · Quantitative Biology 2017-09-28 Maxat Kulmanov , Mohammed Asif Khan , Robert Hoehndorf

Retrieving the biological impacts of protein-protein interactions (PPIs) is essential for target identification (Target ID) in drug development. Given the vast number of proteins involved, this process remains time-consuming and…

Computation and Language · Computer Science 2025-06-02 Youngseung Jeon , Ziwen Li , Thomas Li , JiaSyuan Chang , Morteza Ziyadi , Xiang 'Anthony' Chen

Improving the ability to predict protein function can potentially facilitate research in the fields of drug discovery and precision medicine. Technically, the properties of proteins are directly or indirectly reflected in their sequence and…

Biomolecules · Quantitative Biology 2024-11-19 Runze Ma , Chengxin He , Huiru Zheng , Xinye Wang , Haiying Wang , Yidan Zhang , Lei Duan

Inferring the structural properties of a protein from its amino acid sequence is a challenging yet important problem in biology. Structures are not known for the vast majority of protein sequences, but structure is critical for…

Machine Learning · Computer Science 2019-10-17 Tristan Bepler , Bonnie Berger

Inference of new biological knowledge, e.g., prediction of protein function, from protein-protein interaction (PPI) networks has received attention in the post-genomic era. A popular strategy has been to cluster the network into…

Molecular Networks · Quantitative Biology 2012-04-11 Ryan W. Solava , Ryan P. Michaels , Tijana Milenkovic

The prediction of protein-protein interactions (PPIs) is crucial for understanding biological functions and diseases. Previous machine learning approaches to PPI prediction mainly focus on direct physical interactions, ignoring the broader…

Biomolecules · Quantitative Biology 2024-07-15 Mingyu Jin , Haochen Xue , Zhenting Wang , Boming Kang , Ruosong Ye , Kaixiong Zhou , Mengnan Du , Yongfeng Zhang

Protein-protein interaction (PPI) extraction from published scientific literature provides additional support for precision medicine efforts. However, many of the current PPI extraction methods need extensive feature engineering and cannot…

Computation and Language · Computer Science 2020-01-08 Huiwei Zhou , Zhuang Liu1 , Shixian Ning , Chengkun Lang , Yingyu Lin , Lei Du

Virtual screening (VS) is widely used during computational drug discovery to reduce costs. Chemogenomics-based virtual screening (CGBVS) can be used to predict new compound-protein interactions (CPIs) from known CPI network data using…

Quantitative Methods · Quantitative Biology 2021-05-04 Masahito Ohue , Takuro Yamazaki , Tomohiro Ban , Yutaka Akiyama