21 February 2022 / Last updated : 24 March 2022 Rudy Potenzone Science

Oxygen Isotope Exchange Reaction for Untargeted LC–MS Analysis

22 March 2022 / Last updated : 23 March 2022 Rudy Potenzone Science

Trends in coordination of rhenium organometallic complexes in the Protein Data Bank

22 March 2022 / Last updated : 30 March 2022 Rudy Potenzone AI/ML

Complex machine learning model needs complex testing: Examining predictability of molecular binding affinity by a graph neural network

22 March 2022 / Last updated : 30 March 2022 Rudy Potenzone AI/ML

Compound–protein interaction prediction by deep learning: Databases, descriptors and models

21 February 2022 / Last updated : 24 March 2022 Rudy Potenzone Drug Discovery

Drug repurposing approaches and validation through DISNET data

22 January 2022 / Last updated : 23 March 2022 Rudy Potenzone Drug Discovery

WikiPathways: Integrating Pathway Knowledge with Clinical Data

22 January 2022 / Last updated : 23 March 2022 Rudy Potenzone Science

Organic materials repurposing, a data set for theoretical predictions of new applications for existing compounds

22 February 2022 / Last updated : 23 March 2022 Rudy Potenzone Science

Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data

22 February 2022 / Last updated : 23 March 2022 Rudy Potenzone Development

Reaction SPL-extension of a public document markup standard to chemical reactions

22 February 2022 / Last updated : 23 March 2022 Rudy Potenzone Development

Human-Readable SMILES: Translating Cheminformatics to Chemistry