Noel M. O’Boyle

European Bioinformatics Institute — United Kingdom

Computer Science · Physical Sciences

29h-index20.6kcitations92works2.92yr avg
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Research Topics

Computational Drug Discovery Methods(30), Machine Learning in Materials Science(20), Crystallization and Solubility Studies(15), X-ray Diffraction in Crystallography(13), Protein Structure and Dynamics(8)

Publications92 total

Integrating artificial intelligence and manual curation to enhance bioassay annotations in ChEMBL
Journal of Cheminformatics·2026Open Access
Integrating artificial intelligence and manual curation to enhance bioassay annotations in ChEMBL
Figshare·2026Open Access
Additional file 1 of Integrating artificial intelligence and manual curation to enhance bioassay annotations in ChEMBL
Figshare·2026Open Access
Additional file 1 of Integrating artificial intelligence and manual curation to enhance bioassay annotations in ChEMBL
Figshare·2026Open Access
Integrating artificial intelligence and manual curation to enhance bioassay annotations in ChEMBL
Figshare·2026Open Access
EMBL’s European Bioinformatics Institute (EMBL-EBI) in 2025
Nucleic Acids Research·2025· 2 citedOpen Access
ChEBI: re-engineered for a sustainable future
Nucleic Acids Research·2025· 6 citedOpen Access
Chemical classification program synthesis using generative artificial intelligence
UNC Libraries·2025Open Access
Chemical classification program synthesis using generative artificial intelligence
Journal of Cheminformatics·2025Open Access
ANNalog — Generation of MedChem-similar Molecules
2025Open Access
Drug and Clinical Candidate Drug Data in ChEMBL
Journal of Medicinal Chemistry·2025· 4 citedOpen Access
Enhancing Bioassay Annotations in ChEMBL with Artificial Intelligence
2025Open Access
Artificial Intelligence: ChatGPT's Astonishing Fabrications About Percy Ludgate
Ubiquity·2025· 2 citedOpen Access
Identification of nanomolar adenosine A2A receptor ligands using reinforcement learning and structure-based drug design
Nature Communications·2025· 6 citedOpen Access
Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential
Journal of Chemical Information and Modeling·2024· 11 citedOpen Access
Modern hit-finding with structure-guided de novo design: identification of novel nanomolar adenosine A2A receptor ligands using reinforcement learning
2024· 1 citedOpen Access
Modern hit-finding with structure-guided de novo design: identification of novel nanomolar A2A receptor ligands using reinforcement learning
2024· 1 citedOpen Access
MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design
Journal of Cheminformatics·2024· 20 citedOpen Access
MolScore: A scoring and evaluation framework for de novo drug design
2024· 2 citedOpen Access
Editorial overview: Artificial intelligence (AI) methodology in structural biology
Current Opinion in Structural Biology·2023
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Frequent Co-authors

Chris de Graaf(9), Andreas Bender(9), Geoffrey Hutchison(7), Johannes G. Vos(7), Morgan Thomas(6), John B. O. Mitchell(5), Wesley R. Browne(5), John J. McGarvey(5), Roger A. Sayle(4), William Henry(4), Adrian Guckian(4), Adam L. Tenderholt(3), Karol M. Langner(3), Rajarshi Guha(3), Egon Willighagen(3), Peter Murray‐Rust(3), Gemma L. Holliday(3), Daniel E. Almonacid(3), Morgan Thomas(3), Andrew R. Leach(3)