COSMO-RS prediction and validation of gingerol and shogaol extraction from Zingiber officinale var. rubrum using natural deep eutectic solvents. [PDF]
Sci RepYulianita +6 more
europepmc +1 more source
GraphReco: Probabilistic Structure Recognition for Chemical Molecules
ChemistryOpen, EarlyView.Molecule structure images are unfriendly for machine understanding, blocking productivity improvements in chemical data mining, drug discovery, and many other fields. We present a rule‐based probabilistic Optical Chemical Structure Recognition model to explain and tackle the ambiguity challenges in graph assembly.
Haidong Wang +2 more
wiley +1 more source
Metabolite names and identifiers: how far are we from interoperability? [PDF]
MetabolomicsHajjar G +10 more
europepmc +1 more source
Predicting electronic properties of molecules: a stacking ensemble model for HOMO and LUMO energy estimation. [PDF]
RSC AdvMahmoudi O, Kim MH.
europepmc +1 more source
AntibioticDB: An Updated and Improved Open-Access Database for the Antibacterial Research and Development Community. [PDF]
ACS Infect DisGalarion LH +7 more
europepmc +1 more source
A Comprehensive Dataset of Lipid Nanoparticle Compositions and Properties for Nucleic Acid Delivery. [PDF]
Sci DataSong S, Baek J, Seo S.
europepmc +1 more source
Comparative Study of Molecular Descriptors and AI-Based Embeddings for Toxicity Prediction. [PDF]
Chem Res ToxicolGray M, Wu L.
europepmc +1 more source
Application and Prospects of Large Language Models in Small-Molecule Drug Discovery. [PDF]
Anal ChemMa J, Liu J, Xu D, Song X, Zhang Z.
europepmc +1 more source