Molecular Docking Emerges as a Central Tool in PET Probe Development
A new review describes how molecular docking now supports PET probe development from virtual screening to tau tracer evaluation, while ...
Tag: virtual screening
New web tool brings molecular docking to any researcher’s browser
University of Tsukuba researchers have launched "Anyone Can Dock," a browser-based platform that automates molecular docking workflows and adds AI-assisted ...
Computational screen of 407,270 natural compounds yields four predicted dengue polymerase inhibitors
A purely computational study screened 407,270 natural compounds against the dengue virus RNA-dependent RNA polymerase and identified four candidates with ...
Machine Learning Screens Malaysian Kelulut Honey Compounds Against Allergy Receptor
An XGBoost ensemble model trained on docking data ranked kelulut honey phytochemicals by predicted binding to the histamine H1 receptor, ...
Scientists Report First Chemical Probes That Block CDCA7’s DNA Recognition
Structure-guided screening has yielded two compounds that selectively interfere with CDCA7 binding to hemi-methylated DNA, partially recapitulating phenotypes of CDCA7 ...
New benchmark exposes persistent weaknesses in AI molecular design tools
A new benchmark called MolGenBench evaluated 17 generative models for structure-based drug design and found persistent weaknesses in producing reliable ...
Computational drug screening struggles against drug-resistant tuberculosis, review finds
A new review argues that virtual screening and AI-driven modeling have expanded the search for anti-tuberculosis drugs, but persistent mismatches ...
Computer-designed acridine compounds show predicted binding to breast cancer estrogen receptor
An entirely computational study reports that three designed 9-anilinoacridine derivatives show favourable predicted binding to estrogen receptor-alpha, with compound II(f) ...
Virtual screening yields two drug candidates that disable c-Myc in colorectal cancer
A multi-stage virtual screening campaign against the c-Myc/Max dimerization interface has identified two small molecules that suppress c-Myc protein, block ...
From Viral Entry to Genome Replication: Mapping the Druggable Weak Points of Hantaviruses
A new review maps the orthohantavirus life cycle for chemotherapeutic intervention, evaluating entry inhibitors, polymerase blockers, and host-directed strategies while ...
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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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