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...
Journal of chemical information and modeling
Dec 23, 2025
Target-specific scoring functions offer a promising route to improve structure-based virtual screening beyond generic, bias-prone scoring schemes. Here, we introduce AttentionScore, a deep learning-based scoring function for METTL3 that integrates li...
Journal of chemical information and modeling
Dec 21, 2025
Receptor tyrosine kinases (RTKs) are key regulators of cellular functions, such as differentiation, migration and proliferation. Dysregulated RTK activity contributes to various diseases, including neurological disorders and cancer, for which small m...
Journal of chemical information and modeling
Dec 16, 2025
In this study, we pursued a structure-based drug discovery campaign targeting the SARS-CoV-2 helicase through three rounds of virtual screening (VS) enhanced with Artificial Intelligence (AI). The third round incorporated a deep neural network (DNN) ...
Drug combinations are essential to modern medicine, but their discovery remains slow and inefficient as experimental complexity expands rapidly with each additional drug tested. Although modern liquid handling systems enable complex and highly custom...
Phenotypic drug screening remains constrained by the vastness of chemical space and the technical challenges of scaling experimental workflows. To overcome these barriers, computational methods have been developed to prioritize compounds, but they re...
BACKGROUND: Inflammation plays a critical role in ischemic stroke (IS). This study aimed to identify inflammation-related genes and explore potential pharmacological agents for future preclinical validation in IS.
AlphaFold, a deep learning-based platform widely used to predict protein and peptide structures, was employed in this study to model the self-assembling peptide RFC, which demonstrated a stable α-helical structure with high confidence. This structura...
Chronic pain affects over 20% of the adult population in the United States, posing a substantial personal as well as economic burden and contributing to the ongoing opioid crisis. Effective, non-addictive chronic pain treatments are urgently needed. ...
Aurora B, a subtype of Aurora kinases that functions as a serine/threonine kinase, playing a vital role in the process of mitosis, is often overexpressed in certain tumor cells leading to tumorigenesis and progression. Therefore, the development of s...
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