Tag: virtual screening

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

Spanish researchers used a monastrol-derived pharmacophore to screen 1.6 million compounds and identified two fascin inhibitors that curb colorectal cancer ...

A new dual-graph deep learning framework called CGA-DTA conditions molecular graph topology on the binding partner and applies cross-graph attention ...

An adaptive artificial intelligence framework slashes the computational cost of screening billion-molecule chemical libraries while experimentally confirming high-quality ligand hits ...

A new computational study in Heliyon used pharmacophore modeling of marine-derived compounds to design synthetic gamma-secretase modulators that outperformed a ...

Researchers used virtual drug repurposing to identify FDA-approved antibiotics Carbenicillin and Ceforanide as inhibitors of the β-catenin/Tcf4 interaction, showing anti-proliferative ...

An AI-driven screening pipeline identified the fungal sterol 5,6-epoxyergosterol as a selective LXRβ agonist that exploits the cholesterol dependency of ...

A computational screening study has identified two non-covalent inhibitor candidates against the human rhinovirus 3C protease that outperform the reference ...