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A. Patrícia Bento’s indexed work centers on two distinct strands: computational chemistry and open drug-discovery data. Her early first-author studies probe the fundamental mechanisms of nucleophilic substitution reactions (SN2) at carbon and silicon, using ab initio and DFT benchmarks to explain reaction barriers and frontside versus backside pathways. Her most impactful contribution, however, is the ChEMBL bioactivity database update, a first-author work with over 1,500 citations that established a key resource for linking chemical structures to biological activity. Complementing this, her first-author paper on an open-source chemical structure curation pipeline using RDKit (754 citations) provides the methodological backbone for standardizing the very data that populates such databases. Beyond her lead-author work, Bento has been a significant contributor to the broader ChEMBL ecosystem, appearing as a middle author on the original 2011 ChEMBL paper (4,502 citations) and the 2016 update (2,442 citations), as well as on a comprehensive map of molecular drug targets (2,509 citations). Her role in these high-impact consortia reflects a sustained effort to make bioactivity data accessible and reliable for drug discovery. Taken together, her trajectory moves from theoretical physical chemistry toward the practical engineering of large-scale, open cheminformatics resources, bridging fundamental reaction mechanisms with the data infrastructure that powers modern computational drug discovery.
Anna Gaulton, Louisa J Bellis, A Patricia Bento, Jon Chambers, Mark Davies, Anne Hersey, Yvonne Light, Shaun McGlinchey, David Michalovich, Bissan Al-Lazikani, John P Overington
Rita Santos, Oleg Ursu, Anna Gaulton, A Patrícia Bento, Ramesh S Donadi, Cristian G Bologa,
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David Mendez, Anna Gaulton, A Patrícia Bento, Jon Chambers, Marleen De Veij, Eloy Félix, María Paula Magariños, Juan F Mosquera, Prudence Mutowo, Michal Nowotka, María Gordillo-Marañón, Fiona Hunter, Laura Junco, Grace Mugumbate, Milagros Rodriguez-Lopez, Francis Atkinson, Nicolas Bosc, Chris J Radoux, Aldo Segura-Cabrera, Anne Hersey, Andrew R Leach
Anna Gaulton, Anne Hersey, Michał Nowotka, A Patrícia Bento, Jon Chambers, David Mendez, Prudence Mutowo, Francis Atkinson, Louisa J Bellis, Elena Cibrián-Uhalte, Mark Davies, Nathan Dedman, Anneli Karlsson, María Paula Magariños, John P Overington, George Papadatos, Ines Smit, Andrew R Leach
A Patrícia Bento, Anna Gaulton, Anne Hersey, Louisa J Bellis, Jon Chambers, Mark Davies, Felix A Krüger, Yvonne Light, Lora Mak, Shaun McGlinchey, Michal Nowotka, George Papadatos, Rita Santos, John P Overington