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Complexes of physically interacting proteins constitute fundamental functional units responsible for driving biological processes within cells. A faithful reconstruction of the entire set of complexes is therefore essential to understand…

Molecular Networks · Quantitative Biology 2015-05-21 Sriganesh Srihari , Chern Han Yong , Ashwini Patil , Limsoon Wong

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

Protein-ligand interactions (PLIs) are fundamental to biochemical research and their identification is crucial for estimating biophysical and biochemical properties for rational therapeutic design. Currently, experimental characterization…

Machine Learning · Statistics 2021-12-01 Carter Knutson , Mridula Bontha , Jenna A. Bilbrey , Neeraj Kumar

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

Predicting molecule-protein interactions (MPIs) is a fundamental task in computational biology, with crucial applications in drug discovery and molecular function annotation. However, existing MPI models face two major challenges. First,…

Machine Learning · Computer Science 2025-12-11 Jiayu Qin , Zhengquan Luo , Guy Tadmor , Changyou Chen , David Zeevi , Zhiqiang Xu

Protein-ligand scoring is an important step in a structure-based drug design pipeline. Selecting a correct binding pose and predicting the binding affinity of a protein-ligand complex enables effective virtual screening. Machine learning…

Machine Learning · Statistics 2020-10-19 Joshua Hochuli , Alec Helbling , Tamar Skaist , Matthew Ragoza , David Ryan Koes

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

Motivation: Exploring drug-protein interactions (DPIs) work as a pivotal step in drug discovery. The fast expansion of available biological data enables computational methods effectively assist in experimental methods. Among them, deep…

Machine Learning · Computer Science 2021-02-01 Yifan Wu , Min Gao , Min Zeng , Feiyang Chen , Min Li , Jie Zhang

Cellular functions are based on the complex interplay of proteins, therefore the structure and dynamics of these protein-protein interaction (PPI) networks are the key to the functional understanding of cells. In the last years, large-scale…

Molecular Networks · Quantitative Biology 2013-03-27 Yuliang Jin , Dmitrij Turaev , Thomas Weinmaier , Thomas Rattei , Hernan A. Makse

Drug discovery (DD) has tremendously contributed to maintaining and improving public health. Hypothesizing that inhibiting protein misfolding can slow disease progression, researchers focus on target identification (Target ID) to find…

Quantitative Methods · Quantitative Biology 2025-01-29 Ziwen Li , Xiang 'Anthony' Chen , Youngseung Jeon

The identification of compound-protein interactions (CPI) plays a critical role in drug screening, drug repurposing, and combination therapy studies. The effectiveness of CPI prediction relies heavily on the features extracted from both…

Biomolecules · Quantitative Biology 2023-06-16 Li Zhang , Wenhao Li , Haotian Guan , Zhiquan He , Mingjun Cheng , Han Wang

Nowadays, Vision Transformer (ViT) is widely utilized in various computer vision tasks, owing to its unique self-attention mechanism. However, the model architecture of ViT is complex and often challenging to comprehend, leading to a steep…

Artificial Intelligence · Computer Science 2024-01-24 Hong Zhou , Rui Zhang , Peifeng Lai , Chaoran Guo , Yong Wang , Zhida Sun , Junjie Li

This paper presents lpviz, a browser-based visualization tool for linear programming. lpviz is deeply interactive, offering an intuitive interface where users can directly draw and edit the feasible region and objective vector, without…

Human-Computer Interaction · Computer Science 2026-05-01 Evan Grand , Michael Klamkin

The binding between proteins and ligands plays a crucial role in the realm of drug discovery. Previous deep learning approaches have shown promising results over traditional computationally intensive methods, but resulting in poor…

Biomolecules · Quantitative Biology 2023-11-29 Shikun Feng , Minghao Li , Yinjun Jia , Weiying Ma , Yanyan Lan

We present an interactive visualization system for exploring named entities and their relationships across document collections. The system is designed around a graph-based representation that integrates three types of nodes: documents,…

Human-Computer Interaction · Computer Science 2025-12-10 Uroš Šmajdek , Ciril Bohak

Information on protein-protein interactions (PPIs) not only advances our understanding of molecular biology but also provides important clues for target selection in drug discovery and the design of PPI inhibitors. One of the techniques…

Biomolecules · Quantitative Biology 2021-05-11 Masahito Ohue , Yutaka Akiyama

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

Research in cell biology is steadily contributing new knowledge about many different aspects of physiological processes like polymerization, both with respect to the involved molecular structures as well as their related function.…

Human-Computer Interaction · Computer Science 2014-07-15 Ivan Kolesar , Julius Parulek , Ivan Viola , Stefan Bruckner , Anne-Kristin Stavrum , Helwig Hauser

Representation learning approaches for robotic manipulation have boomed in recent years. Due to the scarcity of in-domain robot data, prevailing methodologies tend to leverage large-scale human video datasets to extract generalizable…

In the big data era, the relationship between entries becomes more and more complex. Many graph (or network) algorithms have already paid attention to dynamic networks, which are more suitable than static ones for fitting the complex…

Machine Learning · Computer Science 2022-11-17 Dongqi Fu , Jingrui He
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