Kostas Papadopoulos

AstraZeneca (Sweden) — Sweden

Computer Science · Physical Sciences

13h-index1.0kcitations35works0.02yr avg
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Research Topics

Computational Drug Discovery Methods(26), Machine Learning in Materials Science(12), Chemistry and Chemical Engineering(7), Innovative Microfluidic and Catalytic Techniques Innovation(6), Protein Structure and Dynamics(5)

Publications35 total

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
Human-in-the-loop assisted de novo molecular design
Journal of Cheminformatics·2022· 33 citedOpen Access
Author Correction: Improving de novo molecular design with curriculum learning
Nature Machine Intelligence·2022· 1 citedOpen Access
Human-in-the-loop assisted de novo molecular design
2022Open Access
Improving de novo molecular design with curriculum learning
Nature Machine Intelligence·2022· 52 cited
Link-INVENT: Generative Linker Design with Reinforcement Learning
2022· 12 citedOpen Access
Improving De Novo Molecular Design with Curriculum Learning
2022· 1 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
Has Artificial Intelligence Impacted Drug Discovery?
Methods in molecular biology·2021· 20 cited
Improving De Novo Molecular Design with Curriculum Learning
2021Open Access
Improving De Novo Molecular Design with Curriculum Learning
2021Open Access
Discovery of Novel UDP- <i>N</i> -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against <i>Pseudomonas aeruginosa</i>
Journal of Medicinal Chemistry·2021· 20 citedOpen Access
LibINVENT: Reaction-based Generative Scaffold Decoration for <i>in Silico</i> Library Design
Journal of Chemical Information and Modeling·2021· 80 citedOpen Access
LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library Design
Zenodo (CERN European Organization for Nuclear Research)·2021Open Access
LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library Design
2021· 1 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
Lib-INVENT: Reaction Based Generative Scaffold Decoration for in silico Library Design
2021· 7 citedOpen Access
Lib-INVENT: Reaction Based Generative Scaffold Decoration for in silico Library Design
2021· 9 citedOpen Access
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Frequent Co-authors

Ola Engkvist(32), Atanas Patronov(32), Christian Margreitter(18), Jon Paul Janet(17), Vendy Fialková(13), Jeff Guo(13), Esben Jannik Bjerrum(9), Jiaxi Zhao(7), Thierry Kogej(7), Kathryn A. Giblin(7), Alexey Voronov(6), Juan Diego Arango(6), Thomas Blaschke(5), Josep Arús‐Pous(5), Hongming Chen(5), Christian Tyrchan(5), Matthias R. Bauer(4), Eva Nittinger(4), Franziska Knuth(3), Iiris Sundin(2)