Christian Margreitter

AstraZeneca (Sweden) — Sweden

Computer Science · Physical Sciences

17h-index1.4kcitations52works0.02yr avg
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Research Topics

Computational Drug Discovery Methods(23), Protein Structure and Dynamics(16), Machine Learning in Materials Science(16), Chemistry and Chemical Engineering(8), SARS-CoV-2 and COVID-19 Research(4)

Publications52 total

Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES
Journal of Computer-Aided Molecular Design·2023· 18 cited
Design and Evaluation of a Low Hydrogen Bond Donor Count Fragment Screening Set to Aid Hit Generation of PROTACs Intended for Oral Delivery
Journal of Medicinal Chemistry·2023· 12 cited
Automated relative binding free energy calculations from SMILES to ΔΔG
Communications Chemistry·2023· 24 citedOpen Access
Author response for "Link-INVENT: generative linker design with reinforcement learning"
2023
Link-INVENT: generative linker design with reinforcement learning
Digital Discovery·2023· 79 citedOpen Access
Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES
arXiv (Cornell University)·2022· 6 citedOpen Access
Icolos: a workflow manager for structure-based post-processing of <i>de novo</i> generated small molecules
Bioinformatics·2022· 13 citedOpen Access
Automated relative binding free energy calculations: from SMILES to ΔΔG
2022· 1 citedOpen Access
Author Correction: Improving de novo molecular design with curriculum learning
Nature Machine Intelligence·2022· 1 citedOpen Access
Implications of Additivity and Nonadditivity for Machine Learning and Deep Learning Models in Drug Design
ACS Omega·2022· 22 citedOpen Access
Improving de novo molecular design with curriculum learning
Nature Machine Intelligence·2022· 52 cited
Pandemic, Epidemic, Endemic: B Cell Repertoire Analysis Reveals Unique Anti-Viral Responses to SARS-CoV-2, Ebola and Respiratory Syncytial Virus
Frontiers in Immunology·2022· 16 citedOpen Access
Link-INVENT: Generative Linker Design with Reinforcement Learning
2022· 12 citedOpen Access
Implications of Additivity and Nonadditivity for Machine Learning and Deep Learning Models in Drug Design
Research Square (Research Square)·2022· 3 citedOpen Access
Improving De Novo Molecular Design with Curriculum Learning
2022· 1 citedOpen Access
Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
2022· 4 citedOpen Access
DockStream: a docking wrapper to enhance de novo molecular design
Journal of Cheminformatics·2021· 73 citedOpen Access
Improving De Novo Molecular Design with Curriculum Learning
2021· 5 citedOpen Access
Improving De Novo Molecular Design with Curriculum Learning
2021Open Access
Improving De Novo Molecular Design with Curriculum Learning
2021Open Access
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Frequent Co-authors

Ola Engkvist(22), Atanas Patronov(20), Kostas Papadopoulos(18), Jon Paul Janet(15), Jeff Guo(14), Christian Tyrchan(11), Eva Nittinger(10), Chris Oostenbrink(9), Franca Fraternali(8), Matthias R. Bauer(7), Thomas Blaschke(6), Alexey Voronov(6), Vendy Fialková(6), Juan Diego Arango(6), Josep Arús‐Pous(5), Hongming Chen(5), Alexander Stewart(5), Deborah K. Dunn‐Walters(5), Kathryn A. Giblin(4), J. Harry Moore(4)