FlavorMiner: A Machine Learning Platform for Extracting Molecular Flavor Profiles from Structural Data
Comparative evaluation of methods for the prediction of protein-ligand binding sites
CSearch: Chemical Space Search via Virtual Synthesis and Global Optimization Short title: Chemical Space Search via Virtual Synthesis and Global Optimization
The Algebraic Extended Atom-type Graph-Based Model for Precise Ligand--Receptor Binding Affinity Prediction
Protein target similarity is positive predictor of in vitro antipathogenic activity: a drug repurposing strategy for Plasmodium falciparum
Data mining of PubChem bioassay records reveals diverse OXPHOS inhibitory chemotypes as potential therapeutic agents against ovarian cancer
UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment
Unveiling Molecular Moieties through Hierarchical Graph Explainability
Reaction Rebalancing: A Novel Approach to Curating Reaction Databases
Towards the Prediction of Drug Solubility in Binary Solvent Mixtures at Various Temperatures Using Machine Learning