Tag: QSAR

A new review argues that artificial intelligence and non-destructive spectroscopy can overcome the chemical and biological limitations of traditional antioxidant ...

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

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

Researchers used an explainable machine learning model built from 216 diverse VEGFR-2 inhibitors to discover a novel naphthalene-substituted phthalazine compound ...

Researchers have introduced a unified family of sum-connectivity descriptors that reweights classical molecular graph indices and shows systematic gains in ...

Researchers combined machine learning and deep learning with multiple molecular fingerprints to build predictive models that identified two promising topoisomerase ...

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

A new study in Discover Chemistry shows how artificial intelligence, machine learning, and computational chemistry can predict the toxicity of ...

A new study shows that embeddings from a pretrained chemical language model nearly match classical QSAR methods in predicting which ...