Tag: molecular docking

INRAE researchers used AI-predicted olfactory receptor structures to identify, for the first time, the sex pheromone of the lily moth, ...

Researchers fused machine learning, molecular docking and molecular dynamics simulations into a virtual screening pipeline that discovered HY-18,623, a nanomolar ...

Chemists in Saudi Arabia have created hybrid thienopyridazine-thiazole molecules, one of which kills colorectal and breast cancer cells in vitro ...

Chemists have used an eco-friendly bismuth catalyst to synthesize pyridopyrimidine compounds in high yields, with laboratory tests and extensive computer ...

An integrated multiomics and machine learning study has identified SERPING1 as a leading candidate biomarker for amiodarone-induced pulmonary fibrosis, with ...

New research shows that bufalin, a steroid from traditional Chinese toad venom, suppresses melanoma growth, metastasis and angiogenesis by reducing ...

A new framework called LLM-H2G fuses large language model semantics with hypergraph contrastive learning to predict herb–disease associations, outperforming existing ...

A new network pharmacology study identifies 14 tea phytochemicals that strongly bind the cancer- and metabolism-linked hub proteins PIK3CA, AKT1, ...

A new investigation traces a fatal family poisoning in China to Datura stramonium seedlings mistaken for edible wild vegetables, combining ...

A new study combines computational modeling and cell-based experiments to show that the plant compound zerumbone suppresses IL-10–driven JAK–STAT signaling ...