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The interaction between proteins and nucleic acids is crucial for processes that sustain cellular function, including DNA maintenance and the regulation of gene expression and translation. Amino acid mutations in protein-nucleic acid…

Biomolecules · Quantitative Biology 2025-12-01 Somnath Mondal , Tinkal Mondal , Soumajit Pramanik , Rukmankesh Mehra

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

Protein contacts provide key information for the understanding of protein structure and function, and therefore contact prediction from sequences is an important problem. Recent research shows that some correctly predicted long-range…

Quantitative Methods · Quantitative Biology 2020-09-02 Siqi Sun

RNA/protein interactions play crucial roles in controlling gene expression. They are becoming important targets for pharmaceutical applications. Due to RNA flexibility and to the strength of electrostatic interactions, standard docking…

Biomolecules · Quantitative Biology 2013-07-23 Trang N. Do , Paolo Carloni , Gabriele Varani , Giovanni Bussi

We propose a novel approach for predicting protein-peptide interactions using a bi-modal transformer architecture that learns an inter-facial joint distribution of residual contacts. The current data sets for crystallized protein-peptide…

Biomolecules · Quantitative Biology 2023-06-02 Justin Diamond , Markus Lill

Deep learning has become a powerful tool in computational biology, revolutionising the analysis and interpretation of biological data over time. In our article review, we delve into various aspects of deep learning in computational biology.…

Non-coding RNAs are ubiquitous, but the discovery of new RNA gene sequences far outpaces research on their structure and functional interactions. We mine the evolutionary sequence record to derive precise information about function and…

Biomolecules · Quantitative Biology 2016-04-22 Caleb Weinreb , Adam J. Riesselman , John B. Ingraham , Torsten Gross , Chris Sander , Debora S. Marks

Predicting protein interactions is one of the more interesting challenges of the post-genomic era. Many algorithms address this problem as a binary classification problem: given two proteins represented as two vectors of features, predict…

Molecular Networks · Quantitative Biology 2011-11-01 Ossnat Bar-Shira , Gal Chechik

Protein-protein interactions (PPIs) are crucial in various biological processes and their study has significant implications for drug development and disease diagnosis. Existing deep learning methods suffer from significant performance…

Molecular Networks · Quantitative Biology 2023-05-16 Ziyuan Zhao , Peisheng Qian , Xulei Yang , Zeng Zeng , Cuntai Guan , Wai Leong Tam , Xiaoli Li

Detection of protein-protein interactions (PPIs) plays a vital role in molecular biology. Particularly, infections are caused by the interactions of host and pathogen proteins. It is important to identify host-pathogen interactions (HPIs)…

Machine Learning · Computer Science 2019-03-26 Abdul Hannan Basit , Wajid Arshad Abbasi , Amina Asif , Fayyaz Ul Amir Afsar Minhas

Protein-protein interactions (PPIs) are of fundamental importance for the human body, and the knowledge of their existence can facilitate very important tasks like drug target developing and therapy design. The high-throughput experiments…

Molecular Networks · Quantitative Biology 2019-10-11 Andrea Moscatelli

Protein-protein interactions are of great importance in biochemical processes. Accurate prediction of protein-protein interaction sites (PPIs) is crucial for our understanding of biological mechanism. Although numerous approaches have been…

Quantitative Methods · Quantitative Biology 2023-09-26 Jiaxing Guo , Xuening Zhu , Zixin Hu , Xiaoxi Hu

The identification of DNA-binding proteins (DBPs) is essential due to their significant impact on various biological activities. Understanding the mechanisms underlying protein-DNA interactions is essential for elucidating various life…

Machine Learning · Computer Science 2026-01-27 A. Quadir , M. Sajid , M. Tanveer

Protein-protein interaction (PPI) networks, providing a comprehensive landscape of protein interacting patterns, enable us to explore biological processes and cellular components at multiple resolutions. For a biological process, a number…

Molecular Networks · Quantitative Biology 2016-04-13 Xiuli Ma , Guangyu Zhou , Jingjing Wang , Jian Peng , Jiawei Han

Protein interaction networks (PINs) are often used to "learn" new biological function from their topology. Since current PINs are noisy, their computational de-noising via link prediction (LP) could improve the learning accuracy. LP uses…

Molecular Networks · Quantitative Biology 2013-07-15 Ryan W. Solava , Tijana Milenković

Drug-drug interaction (DDI) prediction is central to drug discovery and clinical development, particularly in the context of increasingly prevalent polypharmacy. Although existing computational methods achieve strong performance on standard…

Machine Learning · Computer Science 2026-01-23 Dong Xu , Jiantao Wu , Qihua Pan , Sisi Yuan , Zexuan Zhu , Junkai Ji

Drug discovery remains a slow and expensive process that involves many steps, from detecting the target structure to obtaining approval from the Food and Drug Administration (FDA), and is often riddled with safety concerns. Accurate…

Quantitative Methods · Quantitative Biology 2025-08-22 Ali Vefghi , Zahed Rahmati , Mohammad Akbari

RNA function is deeply intertwined with its conformational dynamics. In this review, we survey recent advances in the use of atomistic molecular dynamics simulations to characterize RNA dynamics in diverse contexts, including isolated…

Chemical Physics · Physics 2026-03-06 Olivier Languin-Cattoën , Giovanni Bussi

Background: Identifying new indications for approved drugs is a complex and time-consuming process that requires extensive knowledge of pharmacology, clinical data, and advanced computational methods. Recently, deep learning (DL) methods…

Machine Learning · Computer Science 2025-11-13 Shuting Jin , Yi Jiang , Yimin Liu , Tengfei Ma , Dongsheng Cao , Leyi Wei , Xiangrong Liu , Xiangxiang Zeng

Drug-target interaction (DTI) prediction plays a crucial role in drug discovery, and deep learning approaches have achieved state-of-the-art performance in this field. We introduce an ensemble of deep learning models (EnsembleDLM) for DTI…

Biomolecules · Quantitative Biology 2022-01-19 Po-Yu Kao , Shu-Min Kao , Nan-Lan Huang , Yen-Chu Lin
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