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Discovering mutations enhancing protein-protein interactions (PPIs) is critical for advancing biomedical research and developing improved therapeutics. While machine learning approaches have substantially advanced the field, they often…

Recent advances in Natural Language Processing (NLP) have ignited interest in developing effective methods for predicting protein-ligand interactions (PLIs) given their relevance to drug discovery and protein engineering efforts and the…

Quantitative Methods · Quantitative Biology 2024-10-18 James Michels , Ramya Bandarupalli , Amin Ahangar Akbari , Thai Le , Hong Xiao , Jing Li , Erik F. Y. Hom

The effects of ligand binding on protein structures and their in vivo functions carry numerous implications for modern biomedical research and biotechnology development efforts such as drug discovery. Although several deep learning (DL)…

Machine Learning · Computer Science 2026-03-24 Alex Morehead , Nabin Giri , Jian Liu , Pawan Neupane , Jianlin Cheng

Deep learning approaches achieved significant progress in predicting protein structures. These methods are often applied to protein-protein interactions (PPIs) yet require Multiple Sequence Alignment (MSA) which is unavailable for various…

Machine Learning · Computer Science 2024-06-27 Matan Halfon , Tomer Cohen , Raanan Fattal , Dina Schneidman-Duhovny

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.…

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

Predicting interactions between proteins is one of the most important yet challenging problems in structural bioinformatics. Intrinsically, potential function sites in protein surfaces are determined by both geometric and chemical features.…

Biomolecules · Quantitative Biology 2024-01-19 Yiqun Lin , Liang Pan , Yi Li , Ziwei Liu , Xiaomeng Li

Drug discovery remains time-consuming, labor-intensive, and expensive, often requiring years and substantial investment per drug candidate. Predicting compound-protein interactions (CPIs) is a critical component in this process, enabling…

Artificial Intelligence · Computer Science 2026-02-06 Zhe Wang , Zijing Liu , Chencheng Xu , Yuan Yao

Recent technological advancements in data acquisition tools allowed life scientists to acquire multimodal data from different biological application domains. Broadly categorized in three types (i.e., sequences, images, and signals), these…

Quantitative Methods · Quantitative Biology 2020-03-03 Mufti Mahmud , M Shamim Kaiser , Amir Hussain

The natural world is full of complex systems characterized by intricate relations between their components: from social interactions between individuals in a social network to electrostatic interactions between atoms in a protein.…

Machine Learning · Computer Science 2024-02-23 Mathilde Papillon , Sophia Sanborn , Mustafa Hajij , Nina Miolane

Cancer research is increasingly driven by the integration of diverse data modalities, spanning from genomics and proteomics to imaging and clinical factors. However, extracting actionable insights from these vast and heterogeneous datasets…

Proteins perform critical processes in all living systems: converting solar energy into chemical energy, replicating DNA, as the basis of highly performant materials, sensing and much more. While an incredible range of functionality has…

Biomolecules · Quantitative Biology 2021-09-29 Leonardo V. Castorina , Rokas Petrenas , Kartic Subr , Christopher W. Wood

Aberrant protein-protein interactions (PPIs) underpin a plethora of human diseases, and disruption of these harmful interactions constitute a compelling treatment avenue. Advances in computational approaches to PPI prediction have closely…

Biomolecules · Quantitative Biology 2025-07-29 François Charih , James R. Green , Kyle K. Biggar

The protein-protein interactions (PPIs) are crucial for understanding the majority of cellular processes. PPIs play important role in gene transcription regulation, cellular signaling, molecular basis of immune response and more. Moreover,…

Biomolecules · Quantitative Biology 2016-05-31 Maciej Pawel Ciemny , Mateusz Kurcinski , Andrzej Kolinski , Sebastian Kmiecik

Biological data are extremely diverse, complex but also quite sparse. The recent developments in deep learning methods are offering new possibilities for the analysis of complex data. However, it is easy to be get a deep learning model that…

Machine Learning · Computer Science 2019-01-21 Florian Richoux , Charlène Servantie , Cynthia Borès , Stéphane Téletchéa

Accurately predicting drug-drug interactions (DDIs) is crucial for pharmaceutical research and clinical safety. Recent deep learning models often suffer from high computational costs and limited generalization across datasets. In this…

Biomolecules · Quantitative Biology 2025-04-01 Manel Gil-Sorribes , Alexis Molina

Significance: Optical neuroimaging has become a well-established clinical and research tool to monitor cortical activations in the human brain. It is notable that outcomes of functional Near-InfraRed Spectroscopy (fNIRS) studies depend…

Neurons and Cognition · Quantitative Biology 2023-01-03 Condell Eastmond , Aseem Subedi , Suvranu De , Xavier Intes

After AlphaFold won the Nobel Prize, protein prediction with deep learning once again became a hot topic. We comprehensively explore advanced deep learning methods applied to protein structure prediction and design. It begins by examining…

In cancer therapeutics, protein-metal binding mechanisms critically govern the pharmacokinetics and targeting efficacy of drugs, thereby fundamentally shaping the rational design of anticancer metallodrugs. While conventional laboratory…

Scientific progress is tightly coupled to the emergence of new research tools. Today, machine learning (ML)-especially deep learning (DL)-has become a transformative instrument for quantum science and technology. Owing to the intrinsic…

Quantum Physics · Physics 2025-08-15 Timothy Heightman , Marcin Płodzień