Consensus Computational Models Accurately Predict Chemical Binding to Human Sex Hormone Protein
Researchers developed a consensus machine learning and deep learning framework to accurately predict how diverse chemicals bind to human sex ...
Tag: cheminformatics
New Tool Turns KEGG Reaction Class Data into Explicit Atom-to-Atom Maps
Researchers developed laveau, an algorithm that converts KEGG RCLASS annotations into double-pushout graph transformation rules and atom-to-atom maps for thousands ...
New open database catalogues 256 natural products isolated from Ghana’s biodiversity
A new open-access database, GhanaNPDB, compiles 256 natural products isolated from Ghanaian plants, microbes and aquatic invertebrates into a single ...
Computational redesign of nirmatrelvir yields ranked MERS-CoV protease inhibitor candidates
A computational study generated nearly 16,000 nirmatrelvir analogues and a similarity-based binding score to prioritize candidate inhibitors of the MERS-CoV ...
Machine learning identifies leukemia drug candidates and vulnerable target
A machine-learning pipeline identified AML-selective small molecules and implicated glutathione reductase as a vulnerability that can be exploited in laboratory ...
Molecular Property Cliffs: When Tiny Structural Changes Trigger Massive Property Shifts
A new conceptual analysis argues that property cliffs, abrupt physicochemical property changes triggered by small structural modifications, exist across acidity, ...
New Database Maps How 653 Food Compounds Rewire Our Epigenome
A new AI-curated database links 653 dietary compounds to 80 epigenetic targets across nearly 2,000 studies, creating the most comprehensive ...
AI Chemist Learns to Edit Molecules Into Makeable Medicines
Researchers at Peking University have developed SynCraft, a framework that uses large language models to predict precise atom-level edit sequences ...
AI Takes On Invisible Chemical Threats in Food and Medicine
A new study in Discover Chemistry shows how artificial intelligence, machine learning, and computational chemistry can predict the toxicity of ...
AI Retrosynthesis Model RetroChimera Learns Chemistry the Way Chemists Do
A new AI retrosynthesis system called RetroChimera combines models with complementary inductive biases to outperform leading baselines and earn the ...
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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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