We are interested in the development of methods and software applications in chemoinformatics and chemometrics. Our research is based on a small team of researchers at the FCT-UNL campus in Caparica, Portugal, and on a network of collaborators in China, USA, UK and France. Representative research themes are illustrated from the links below.

• Big data approaches to the ultra-fast estimation of DFT-derived molecular properties
• Automatic learning of chemical reactivity and metabolism
• Simulation of NMR spectra
• Representation of molecular chirality
• Applications of neural networks in chemometrics
• Chemoinformatics tools for the processing of chemical information by visually impaired users