Tag: molecular descriptors

An XGBoost ensemble model trained on docking data ranked kelulut honey phytochemicals by predicted binding to the histamine H1 receptor, ...

Researchers in Algeria have built an optimized neural network that predicts the analgesic activity of drug-like molecules with 95.9 percent ...

A new mathematical study uses degree-based topological indices, Shannon entropy and adjacency eigenvalues to predict the π-electron energy of butterfly-shaped ...

Mathematicians have derived exact closed-form topological descriptors for three families of giant benzenoid hydrocarbons, revealing a precise size-dependent hierarchy that ...

Researchers in China have developed an interpretable multimodal AI framework that predicts the research octane number of pure compounds and ...

Researchers have introduced a fourteen-member family of product-connectivity molecular descriptors that mitigate the dominance of highly connected substructures in classical ...

A new framework called TDiMS rebuilds molecular descriptors around pairs of chemically meaningful substructures, aiming to make predictions of intramolecular ...