Protein allostery is a fundamental biological regulatory mechanism that allows communication between distant locations within a protein, modifying its function in response to signals. Experimental techniques, such as NMR spectroscopy and cryo-electro...
Journal of chemical information and modeling
Mar 4, 2025
In the quest for accelerating de novo drug discovery, the development of efficient and accurate scoring functions represents a fundamental challenge. This study introduces iScore, a novel machine learning (ML)-based scoring function designed to predi...
Interdisciplinary sciences, computational life sciences
Feb 28, 2025
The discovery and development of novel pharmaceutical agents is characterized by high costs, lengthy timelines, and significant safety concerns. Traditional drug discovery involves pharmacologists manually screening drug molecules against protein tar...
Nowadays, multiple solutions are known for identifying ligand-protein binding sites. Another important task is labeling each point of a binding site with the appropriate atom type, a process known as pseudo-ligand generation. The number of solutions ...
Solid-state nanopore and nanochannel biosensors have revolutionized protein detection by offering label-free, highly sensitive analyses. Traditional sensing systems (1st and 2nd stages) primarily focus on inner wall (IW) interactions, facing challeng...
Current opinion in structural biology
Feb 24, 2025
Structure-based drug discovery is a fundamental approach in modern drug development, leveraging computational models to predict protein-ligand interactions. AI-driven methodologies are significantly improving key aspects of the field, including ligan...
Journal of chemical information and modeling
Feb 24, 2025
Natural Language Processing (NLP) has revolutionized the way computers are used to study and interact with human languages and is increasingly influential in the study of protein and ligand binding, which is critical for drug discovery and developmen...
Protein sequence design is a highly challenging task, aimed at discovering new proteins that are more functional and producible under laboratory conditions than their natural counterparts. Deep learning-based approaches developed to address this prob...
Interdisciplinary sciences, computational life sciences
Feb 21, 2025
Accurate identification of ncRNA-protein interactions (NPIs) is critical for understanding various cellular activities and biological functions of ncRNAs and proteins. Many sequence- and/or structure- and graph-based computational approaches have bee...
Current opinion in structural biology
Feb 21, 2025
Large Language Models for proteins, namely protein Language Models (pLMs), have begun to provide an important alternative to capturing the information encoded in a protein sequence in computers. Arguably, pLMs have advanced importantly to understandi...
Join thousands of healthcare professionals staying informed about the latest AI breakthroughs in medicine. Get curated insights delivered to your inbox.