Alzheimer’s Drug Failure Gets a Second Life: Failed Simufilam Scaffold Reborn as PTP1B Inhibitor
Researchers redesigned 52 derivatives of the failed Alzheimer's drug simufilam to target PTP1B, a key enzyme in neuroinflammation, with lead ...
Tag: computational drug discovery
Computational Screening Points to Two Quinoline Candidates Against Tuberculosis and Resistant Infections
Computational screening of four halogenated quinoline derivatives identifies QNL1 and QNL3 as promising oral drug candidates against tuberculosis, E. coli, ...
Malaria drug pipeline review finds promising compounds but few ready for the clinic
A systematic review of 252 studies published between 2024 and 2026 shows natural products dominating antimalarial discovery while warning that ...
Ancient Chinese Formula Decoded: Machine Learning Reveals How Bushen-Yizhi May Fight Alzheimer’s
Researchers combined mass spectrometry, machine learning and animal experiments to reveal how the traditional Chinese formula Bushen-Yizhi protects against Alzheimer's-like ...
Virtual screen of 12 million compounds yields new bacterial kinase inhibitors
Japanese researchers used an amino acid mapping descriptor derived from the natural antibiotic waldiomycin to screen nearly 12 million compounds ...
Root Compounds From a Traditional Indian Climber Show Predicted Binding to a Key Fat-Digesting Enzyme
Researchers have isolated three phytochemicals from the roots of Hiptage madablota and used molecular docking to predict their interactions with ...
Computers Take the Guesswork Out of Antisense Drug Design
A new review maps how computational tools, from RNA folding algorithms to molecular dynamics simulations, are transforming the design of ...
AI Meets Ancient Medicine: Language Models Crack Herb–Disease Links Hidden in Sparse Data
A new framework called LLM-H2G fuses large language model semantics with hypergraph contrastive learning to predict herb–disease associations, outperforming existing ...
Hybrid AI Model Blends Transformer and BiLSTM to Predict Cancer Drug Synergy
Researchers at the University of Qom have developed BT-Synergy, a hybrid BiLSTM-Transformer deep learning model that predicts synergistic cancer drug ...
Machine learning accelerates drug repurposing against Nipah virus with computational validation
The Nipah virus, one of the deadliest pathogens on the World Health Organization's priority list, has long haunted public health ...
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Mothers who receive childcare support from maternal grandparents show more parental warmth, finds NTU Singapore study
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University of Seville Breaks 120-Year-Old Mystery, Revises a Key Einstein Concept
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Bee body mass, pathogens and local climate influence heat tolerance
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Researchers record first-ever images and data of a shark experiencing a boat strike
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Groundbreaking Clinical Trial Reveals Lubiprostone Enhances Kidney Function
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