Kathryn A. Giblin

AstraZeneca (United Kingdom) — United Kingdom

Computer Science · Physical Sciences

10h-index369citations18works8.32yr avg
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Research Topics

Computational Drug Discovery Methods(10), Machine Learning in Materials Science(5), Protein Structure and Dynamics(4), Immune Cell Function and Interaction(2), CAR-T cell therapy research(2)

Publications18 total

Discovery and Optimization of Pyrazine Carboxamide AZ3246, a Selective HPK1 Inhibitor
Journal of Medicinal Chemistry·2025· 15 cited
Synthetic chemistry enabling the discovery and development of a series of pyrazoles as HPK1 inhibitors
RSC Medicinal Chemistry·2025Open Access
Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design
Journal of Medicinal Chemistry·2024· 8 citedOpen Access
Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors
Journal of Medicinal Chemistry·2024· 10 citedOpen Access
Discovery of a Novel Benzodiazepine Series of Cbl-b Inhibitors for the Enhancement of Antitumor Immunity
ACS Medicinal Chemistry Letters·2023· 12 citedOpen Access
DockStream: a docking wrapper to enhance de novo molecular design
Journal of Cheminformatics·2021· 73 citedOpen Access
Erratum to “De novo design with deep generative models based on 3D similarity scoring” [Bioorg. Med. Chem. 44 (2021) 116308]
Bioorganic & Medicinal Chemistry·2021
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
2021· 9 citedOpen Access
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
2021· 10 citedOpen Access
De novo design with deep generative models based on 3D similarity scoring
Bioorganic & Medicinal Chemistry·2021· 38 cited
De Novo Design with Deep Generative Models Based on 3D Similarity Scoring
2021Open Access
Additional file 1 of DockStream: a docking wrapper to enhance de novo molecular design
Figshare·2021Open Access
New Associations between Drug-Induced Adverse Events in Animal Models and Humans Reveal Novel Candidate Safety Targets
Chemical Research in Toxicology·2020· 15 citedOpen Access
Uncertainty quantification in drug design
Drug Discovery Today·2020· 80 cited
Predictive Modelling of the Primary and Secondary Pharmacology of Compounds in Drug Discovery
Apollo (University of Cambridge)·2019· 1 citedOpen Access
Information-Derived Mechanistic Hypotheses for Structural Cardiotoxicity
Chemical Research in Toxicology·2018· 6 cited
Prospectively Validated Proteochemometric Models for the Prediction of Small-Molecule Binding to Bromodomain Proteins
Journal of Chemical Information and Modeling·2018· 19 cited
The structure based design of dual HDAC/BET inhibitors as novel epigenetic probes
MedChemComm·2014· 73 cited

Frequent Co-authors

Ola Engkvist(8), Jon Paul Janet(7), Kostas Papadopoulos(7), Atanas Patronov(7), Samantha Jane Hughes(5), Gayathri Bommakanti(5), Marianne Schimpl(5), Neil P. Grimster(5), Jeff Guo(4), Matthias R. Bauer(4), Eva Nittinger(4), Alexey Voronov(4), Christian Margreitter(4), Adelphe M. Mfuh(4), Kevin J. Robbins(4), Haoran Tang(4), Andreas Bender(3), Niresh Hariparsad(3), Iswarya Karapa Reddy(3), Minwei Ye(3)