Development and application of a data-driven reaction classification model: comparison of an electronic lab notebook and medicinal chemistry literature GM Ghiandoni, MJ Bodkin, B Chen, D Hristozov, JEA Wallace, J Webster, ... Journal of Chemical Information and Modeling 59 (10), 4167-4187, 2019 | 44 | 2019 |
Enhancing reaction-based de novo design using a multi-label reaction class recommender GM Ghiandoni, MJ Bodkin, B Chen, D Hristozov, JEA Wallace, J Webster, ... Journal of Computer-Aided Molecular Design 34, 783-803, 2020 | 21 | 2020 |
Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules GM Ghiandoni, E Caldeweyher Scientific Reports 13 (1), 4143, 2023 | 15 | 2023 |
RENATE: A pseudo‐retrosynthetic tool for synthetically accessible de novo design GM Ghiandoni, MJ Bodkin, B Chen, D Hristozov, JEA Wallace, J Webster, ... Molecular Informatics, 2100207, 2021 | 9 | 2021 |
pIChemiSt ─ Free tool for the calculation of isoelectric points of modified peptides AI Frolov, SV Chankeshwara, Z Abdulkarim, GM Ghiandoni Journal of Chemical Information and Modeling, 2022 | 7 | 2022 |
Augmenting DMTA using predictive AI modelling at AstraZeneca GM Ghiandoni, E Evertsson, DJ Riley, C Tyrchan, PC Rathi Drug Discovery Today, 103945, 2024 | 3* | 2024 |
Enhancing reaction-based de novo design using machine learning GM Ghiandoni University of Sheffield, 2019 | 2 | 2019 |
Synthetically accessible de novo design using reaction vectors: Application to PARP1 inhibitors GM Ghiandoni, SR Flanagan, MJ Bodkin, MG Nizi, A Galera-Prat, A Brai, ... Molecular Informatics, 2024 | 1 | 2024 |