Journal of computer-aided molecular design
Jan 12, 2026
The integration of artificial intelligence (AI) with molecular modeling offers new opportunities to accelerate therapeutic discovery. In this study, we developed an AI-driven generative pipeline combining deep reinforcement learning (DRL), generative...
Journal of computer-aided molecular design
Jan 10, 2026
A prodrug is a pharmacologically inactive (or attenuated) derivative that undergoes bioreversible transformation in vivo to release an active parent drug, enabling temporary optimization of properties such as solubility, permeability, and targeting. ...
Recent breakthroughs in protein structure prediction have opened new avenues for genome-wide drug discovery, yet existing virtual screening methods remain computationally prohibitive. We present DrugCLIP, a contrastive learning framework that achieve...
Artificial intelligence (AI) has become a transformative tool in cell biology, driving discoveries through the analysis of complex biological data. This review explores the diverse applications of AI, including its impact on microscopy, imaging, drug...
YTHDC2, a unique YTH-domain-containing protein that recognizes N6-methyladenosine (mA) on RNA, plays critical roles in diverse pathological processes and represents a promising therapeutic target. Despite its potential, no potent small-molecule inhib...
Journal of chemical information and modeling
Dec 31, 2025
Drug-target affinity (DTA) prediction is crucial in drug discovery. It enables researchers to elucidate the complex interaction mechanisms between candidate drugs and biological targets. However, current methods have limitations in capturing global s...
Journal of computer-aided molecular design
Dec 29, 2025
Integrating the techniques of deep learning, particularly graph neural network models, has made a significant advancement in drug discovery by facilitating effective exploration of chemical spaces and precise prediction of molecular properties. This ...
Journal of chemical information and modeling
Dec 24, 2025
Accurate prediction of protein-ligand binding affinities (PLAs) is essential for drug discovery and development. Recent advancements suggest that transforming protein-ligand complexes into heterogeneous graph representations may offer a viable soluti...
Journal of computer-aided molecular design
Dec 24, 2025
In recent decades, the rapid pace of digital transformation marks a transformative era for the healthcare and pharmaceutical industries. The incorporation of innovative technology, specifically Artificial Intelligence (AI) and its derivatives, has dr...
Mass spectrometry (MS)-based proteomics is a disruptive platform in drug discovery that offers an exhaustive view of the proteome's complexity. Focusing on bottom-up MS proteomics, this technology enables high-throughput analysis of protein expressio...
Join thousands of healthcare professionals staying informed about the latest AI breakthroughs in medicine. Get curated insights delivered to your inbox.