Tag: molecular docking

Researchers used QSAR modelling and molecular docking to identify pyridine-based oxazolidinone derivatives that bind the bacterial ribosome more tightly than ...

Chemists in India have synthesized a simple oligophenyl vinyl compound, CNR2, that matches vitamin C as an antioxidant and diclofenac ...

Researchers combined LightGBM, Random Forest, and XGBoost models with docking and molecular dynamics simulations to identify three novel serotonin transporter ...

Newly synthesized benzenesulfonamide derivatives show powerful larvicidal effects against Wohlfahrtia magnifica and selective inhibition of drug-resistant Gram-negative bacteria, with one ...

A newly synthesized tipiracil-inspired bromopyrimidinone shows favorable docking to the SARS-CoV-2 endoribonuclease Nsp15 and protects infected Vero E6 cells, raising ...

A new computational study links the common cosmetic preservative methylparaben to five key breast cancer signaling proteins and unveils a ...

Researchers in Thailand have built an interpretable stacked machine learning framework called Meta-iPPAR that accurately predicts PPAR-γ agonists and identified ...

An integrated multi-omics and single-cell study identifies the ROS-generating enzyme NOX4 as a candidate target through which the Epimedium-derived flavonoid ...

A carotenoid-rich pigment extracted from the soil bacterium Micrococcus terreus SK34 selectively kills neuroblastoma and other cancer cells by triggering ...

Researchers have developed KTransPose, a dual-branch graph neural network framework that reduces protein-ligand pose errors by roughly 12 percent on ...