AI Screens 11.5 Million Compounds to Find New Depression Drug Candidates
Researchers combined LightGBM, Random Forest, and XGBoost models with docking and molecular dynamics simulations to identify three novel serotonin transporter ...
Tag: MM-GBSA
Virtual Screen of 69,000 Natural Compounds Yields New SARS-CoV-2 Protease Inhibitor
A structure-guided screen of nearly 70,000 natural product-like compounds has produced STOCK1N-86169, a new low-micromolar inhibitor of the SARS-CoV-2 main ...
Computational Hunt Finds Candidate Molecule Striking Two Key Alzheimer’s Enzymes at Once
A computational screening pipeline identified compound H34 as a promising dual inhibitor of acetylcholinesterase and monoacylglycerol lipase for Alzheimer's disease ...
FDA-Approved Antibiotics Show Promise Against Wnt-Driven Colorectal Cancer
Researchers used virtual drug repurposing to identify FDA-approved antibiotics Carbenicillin and Ceforanide as inhibitors of the β-catenin/Tcf4 interaction, showing anti-proliferative ...
Soy Compound Genistein Shows Promise Against Diabetes-Linked Bone Loss
An integrated computational and animal study shows that the soy isoflavone genistein targets five key genes to simultaneously lower blood ...
Fragment-Growing Strategy Targets Elusive S1′ Pocket to Unlock Selective MMP-9 Cancer Inhibitors
Researchers in Hyderabad report an in silico fragment-based pipeline that grows small-molecule hits into the non-conserved S1′ pocket of MMP-9, ...
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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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