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Genome-wide protein-protein interaction (PPI) data are readily available thanks to recent breakthroughs in biotechnology. However, PPI networks of extant organisms are only snapshots of the network evolution. How to infer the whole…

Populations and Evolution · Quantitative Biology 2012-03-13 Si Li , Kwok Pui Choi , Taoyang Wu , Louxin Zhang

Introduction Accurate prediction of protein-protein interactions (PPIs) is crucial for understanding cellular functions and advancing drug development. Existing in-silico methods use direct sequence embeddings from Protein Language Models…

Machine Learning · Computer Science 2025-10-17 Islam Akef Ebeid , Haoteng Tang , Pengfei Gu

Deep learning is catalyzing a scientific revolution fueled by big data, accessible toolkits, and powerful computational resources, impacting many fields including protein structural modeling. Protein structural modeling, such as predicting…

Biomolecules · Quantitative Biology 2020-07-17 Wenhao Gao , Sai Pooja Mahajan , Jeremias Sulam , Jeffrey J. Gray

In this paper, we consider the statistical analysis of a protein interaction network. We propose a Bayesian model that uses a hierarchy of probabilistic assumptions about the way proteins interact with one another in order to: (i) identify…

Molecular Networks · Quantitative Biology 2007-11-15 Edoardo M Airoldi , David M Blei , Stephen E Fienberg , Eric P Xing

Accurate systems for extracting Protein-Protein Interactions (PPIs) automatically from biomedical articles can help accelerate biomedical research. Biomedical Informatics researchers are collaborating to provide metaservices and advance the…

Computation and Language · Computer Science 2010-03-18 Siddhartha Jonnalagadda , Graciela Gonzalez

Understanding the molecular determinants of specificity in protein-protein interaction is an outstanding challenge of postgenome biology. The availability of large protein databases generated from sequences of hundreds of bacterial genomes…

Biomolecules · Quantitative Biology 2009-01-12 M. Weigt , R. A. White , H. Szurmant , J. A. Hoch , T. Hwa

Protein-ligand binding complexes are ubiquitous and essential to life. Protein-ligand binding affinity prediction (PLA) quantifies the binding strength between ligands and proteins, providing crucial insights for discovering and designing…

Computational Engineering, Finance, and Science · Computer Science 2025-04-24 Krinos Li , Xianglu Xiao , Zijun Zhong , Guang Yang

Cold-start drug-target interaction (DTI) prediction focuses on interaction between novel drugs and proteins. Previous methods typically learn transferable interaction patterns between structures of drug and proteins to tackle it. However,…

Machine Learning · Computer Science 2025-10-07 Ziying Zhang , Yaqing Wang , Yuxuan Sun , Min Ye , Quanming Yao

Background. Human aging is linked to many prevalent diseases. The aging process is highly influenced by genetic factors. Hence, it is important to identify human aging-related genes. We focus on supervised prediction of such genes. Gene…

Molecular Networks · Quantitative Biology 2020-04-28 Qi Li , Tijana Milenković

Intrinsically disordered proteins (IDPs) constitute a broad set of proteins with few uniting and many diverging properties. IDPs-and intrinsically disordered regions (IDRs) interspersed between folded domains-are generally characterized as…

Biomolecules · Quantitative Biology 2021-06-03 Kresten Lindorff-Larsen , Birthe B. Kragelund

Given the vastness of chemical space and the ongoing emergence of previously uncharacterized proteins, zero-shot compound-protein interaction (CPI) prediction better reflects the practical challenges and requirements of real-world drug…

Machine Learning · Computer Science 2025-07-29 Hongzhi Zhang , Zhonglie Liu , Kun Meng , Jiameng Chen , Jia Wu , Bo Du , Di Lin , Yan Che , Wenbin Hu

Proteins are the main workhorses of biological functions in a cell, a tissue, or an organism. Identification and quantification of proteins in a given sample, e.g. a cell type under normal/disease conditions, are fundamental tasks for the…

Computational Engineering, Finance, and Science · Computer Science 2017-10-10 Ngoc Hieu Tran , Zachariah Levine , Lei Xin , Baozhen Shan , Ming Li

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

Protein-protein interaction extraction is the key precondition of the construction of protein knowledge network, and it is very important for the research in the biomedicine. This paper extracted directional protein-protein interaction from…

Computation and Language · Computer Science 2014-08-25 Peilei Liu , Ting Wang

Network theorists have developed methods to characterize the complex interactions in natural phenomena. The structure of the network of interactions between proteins is important in the field of proteomics, and has been subject to intensive…

Molecular Networks · Quantitative Biology 2016-09-07 Allan A. Zea , Antonio Rueda-Toicen

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

Proteins perform their functions usually by interacting with other proteins. Predicting which proteins interact is a fundamental problem. Experimental methods are slow, expensive, and have a high rate of error. Many computational methods…

Biomolecules · Quantitative Biology 2017-05-22 Yiwei Li , Lucian Ilie

In a shotgun proteomics experiment, proteins are the most biologically meaningful output. The success of proteomics studies depends on the ability to accurately and efficiently identify proteins. Many methods have been proposed to…

Quantitative Methods · Quantitative Biology 2012-11-30 Chao Yang , Zengyou He , Weichuan Yu

Pre-trained protein models (PTPMs) represent a protein with one fixed embedding and thus are not capable for diverse tasks. For example, protein structures can shift, namely protein folding, between several conformations in various…

Artificial Intelligence · Computer Science 2022-02-08 Qiang Zhang , Zeyuan Wang , Yuqiang Han , Haoran Yu , Xurui Jin , Huajun Chen

Lipid-protein interactions play essential roles in cellular signaling and membrane dynamics, yet their systematic characterization has long been hindered by the inherent biochemical properties of lipids. Recent advances in functionalized…

Quantitative Methods · Quantitative Biology 2025-08-01 Gaelen Guzman , André Nadler , Frank Stein , Jeremy M. Baskin , Carsten Schultz , Fikadu Tafesse