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 17, 2025
Infrared (IR) spectroscopy is a broadly used tool to solve the molecular structures of unknown compounds. Though the theory of generating IR spectra from molecules is well established, the inverse problem of solving molecular structures from given sp...
The pentafluorosulfanyl group (-SF) is one of the most promising fluorinated functional groups, recently developed as an alternative to the trifluoromethyl group (-CF) in drug design. Fluorine-18 allows researchers to investigate activity and biodis...
Natural products (NPs) are a treasure trove of drug discovery, yet their structural complexity and extreme data scarcity critically hinder AI-driven exploration. To address this challenge, we present MSformer, a transformer-based architecture that br...
European journal of medicinal chemistry
Nov 6, 2025
Triple-negative breast cancer (TNBC) is an aggressive subtype of breast cancer with limited treatment options. Wee1 kinase, a critical regulator of the G2/M checkpoint and DNA replication, is a promising therapeutic target. However, dose dependent as...
European journal of medicinal chemistry
Oct 16, 2025
Staphylococcus aureus (S. aureus) is one of the most concerned Gram-positive bacteria due to its resistance to the commonly used antibiotics, methicillin. To address the threat of methicillin-resistant S. aureus (MRSA), new classes of antibiotics are...
Journal of chemical information and modeling
Oct 8, 2025
Many successful machine learning models for molecular property prediction rely on Lewis structure representations, commonly encoded as SMILES strings. However, a key limitation arises with molecules exhibiting resonance, where multiple valid Lewis st...
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...
European journal of medicinal chemistry
Sep 17, 2025
Developing optimized AI models for virtual screening requires coordinated selection of algorithms, molecular representations, and data splitting strategies, yet lacks integrated tools. We present PyaiVS, a Python package that integrates nine machine ...
European journal of medicinal chemistry
Sep 8, 2025
Accurate prediction of drug-target binding affinity is crucial for efficient drug discovery and design, enabling researchers to better understand molecular interactions and accelerate the identification of promising drug candidates. Despite recent ad...
Join thousands of healthcare professionals staying informed about the latest AI breakthroughs in medicine. Get curated insights delivered to your inbox.