Identification of enzymatic active sites with unsupervised language modellingLoic Kwate DassiMatteo Manicaet al.2022ACS Spring 2022
Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D modelJannis BornTien Huynhet al.2022ACS Spring 2022
Biocatalysed synthesis planning using data-driven learningDaniel ProbstMatteo Manicaet al.2022Nature Communications
Active Site Sequence Representations of Human Kinases Outperform Full Sequence Representations for Affinity Prediction and Inhibitor Generation: 3D Effects in a 1D ModelJannis BornTien Huynhet al.2021J. Chem. Inf. Model.
Identification of Enzymatic Active Sites with Unsupervised Language ModellingLoic Kwate DassiMatteo Manicaet al.2021NeurIPS 2021
Active site sequence representation of human kinases outperforms full sequence for affinity predictionJannis BornTien Huynhet al.2021NeurIPS 2021
On the automation of de-novo molecular design and chemical synthesis planning: A case study on SARS-CoV-2Jannis BornMatteo Manicaet al.2021ACS Fall 2021
On the Feasibility of Deep Learning Applications Using Raw Mass Spectrometry DataMaria Rodriguez MartinezJoris Cadowet al.2021ISMB 2021
On the role of artificial intelligence in medical imaging of COVID-19Jannis BornDavid Beymeret al.2021Patterns
PaccMannRL: De novo generation of hit-like anticancer molecules from transcriptomic data via reinforcement learningJannis BornMatteo Manicaet al.2021iScience