TrendBio

#39 · Tools & infrastructure

Automated curation and standardization of small-molecule data for predictive modeling

3 preprints
Items per day, last 8 weekstoday: 3

The common thread across these items is upstream preparation of small-molecule and ligand data before modeling or simulation. ToxiVerse provides curated toxicity data for roughly 50,000 chemicals alongside bioprofiling and automated QSAR modeling that requires no coding. LigandExplorer extracts and classifies covalent and noncovalent ligands from PDB complexes using residue graphs and LightGBM. ProPrep addresses the simulation side, providing an interactive workflow manager that automates molecular dynamics preparation in AMBER, including structure download, curation, and redox-site parameterization. What is new is the packaging of these steps into automated, accessible workflows with instructional interfaces rather than new model architectures. The items report no comparative benchmarks, so accuracy and relative performance remain unassessed.

Preprints

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