O
Ola Engkvist
Researcher at AstraZeneca
Publications - 200
Citations - 7803
Ola Engkvist is an academic researcher from AstraZeneca. The author has contributed to research in topics: Computer science & Deep learning. The author has an hindex of 38, co-authored 175 publications receiving 5200 citations. Previous affiliations of Ola Engkvist include GPC Biotech & Academy of Sciences of the Czech Republic.
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The rise of deep learning in drug discovery.
TL;DR: The first wave of applications of deep learning in pharmaceutical research has emerged in recent years, and its utility has gone beyond bioactivity predictions and has shown promise in addressing diverse problems in drug discovery.
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Molecular de-novo design through deep reinforcement learning
TL;DR: A method to tune a sequence-based generative model for molecular de novo design that through augmented episodic likelihood can learn to generate structures with certain specified desirable properties is introduced.
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Application of Generative Autoencoder in De Novo Molecular Design.
TL;DR: In this article, various generative autoencoders were used to map molecule structures into a continuous latent space and vice versa and their performance as a structure generator was assessed, showing that the latent space preserves chemical similarity principle and thus can be used for the generation of analogue structures.
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A de novo molecular generation method using latent vector based generative adversarial network
Oleksii Prykhodko,Oleksii Prykhodko,Simon Johansson,Simon Johansson,Panagiotis-Christos Kotsias,Josep Arús-Pous,Josep Arús-Pous,Esben Jannik Bjerrum,Ola Engkvist,Hongming Chen +9 more
TL;DR: A new deep learning architecture, LatentGAN, which combines an autoencoder and a generative adversarial neural network for de novo molecular design is proposed, indicating that both methods can be used complementarily.
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Molecular representations in AI-driven drug discovery: a review and practical guide
TL;DR: This review presents some of the most popular electronic molecular and macromolecular representations used in drug discovery, many of which are based on graph representations, and describes applications of these representations in AI-driven drug discovery.