Journal of chemical information and modeling
Dec 14, 2025
Deep learning models show promise for drug response prediction in personalized cancer treatment, but exhibit limited prediction capability for novel drug-cell line combinations due to insufficient coverage of the chemical spaces in training data. The...
Journal of chemical information and modeling
Dec 11, 2025
The prediction of absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties remains a central bottleneck in small-molecule discovery. We present the third-place solution from the PolarisHub Antiviral Competition, covering five ...
Journal of chemical information and modeling
Dec 10, 2025
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and Middle East respiratory syndrome coronavirus (MERS-CoV) are two important targets in current drug discovery, mainly due to the COVID-19 pandemic and the MERS-CoV outbreaks in recent yea...
Journal of chemical information and modeling
Dec 9, 2025
Accurate prediction of drug-target interactions (DTIs) is essential for drug discovery and repurposing. Despite recent advances, deep learning models often exhibit limited generalization under realistic cold-start scenarios and suffer from poor inter...
Journal of chemical information and modeling
Dec 8, 2025
The drug discovery process is inherently lengthy, complex, and costly, with high attrition rates driven by safety concerns, limited efficacy, and regulatory barriers. AI-driven computational methods have become crucial in accelerating this process by...
Elucidation of the potential molecular targets of a bioactive compound, a process known as target-fishing, is a critical task in drug discovery. Computational methods can efficiently narrow down the candidate targets for subsequent experimental valid...
Chemistry (Weinheim an der Bergstrasse, Germany)
Dec 5, 2025
The identification of drug targets remains one of the most critical challenges in pharmaceutical research. The rapid progress of artificial intelligence (AI) is significantly advancing this landscape by enabling more efficient and accurate drug-targe...
Developing selective kinase inhibitors is challenging due to the conserved kinase structures and costly kinome profiling experiments, highlighting the need for accurate prediction of kinase-inhibitor affinity and specificity. Here we present MMCLKin,...
Journal of computer-aided molecular design
Dec 3, 2025
The identification of protein target classes is a key step in drug discovery, as it enables prioritization of screening campaigns and supports target-based drug repurpose. In this study, we developed a deep-learning pipeline based on a multilayer per...
Monkeypox virus (MPXV) caused the 2022-2023 global mpox and the concurrent outbreaks in Africa, disproportionately affecting immunocompromised individuals such as people living with HIV. With no approved treatment available, we developed a robust art...
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