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A de novo molecular...
A de novo molecular generation method using latent vector based generative adversarial network
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- Shevtsov, Oleksii, 1988 (författare)
- AstraZeneca AB,Chalmers tekniska högskola,Chalmers University of Technology
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- Johansson, Simon, 1994 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology,AstraZeneca AB
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- Kotsias, Panagiotis Christos (författare)
- AstraZeneca AB
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- Arús-Pous, Josep (författare)
- Universität Bern,University of Bern,AstraZeneca AB
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- Bjerrum, Esben Jannik (författare)
- AstraZeneca AB
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- Engkvist, Ola (författare)
- AstraZeneca AB
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- Chen, Hongming (författare)
- AstraZeneca AB,Chinese Academy of Sciences
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(creator_code:org_t)
- 2019-12-03
- 2019
- Engelska.
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Ingår i: Journal of Cheminformatics. - : Springer Science and Business Media LLC. - 1758-2946 .- 1758-2946. ; 11:1
- Relaterad länk:
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https://research.cha... (primary) (free)
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https://jcheminf.bio...
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https://research.cha...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Deep learning methods applied to drug discovery have been used to generate novel structures. In this study, we propose a new deep learning architecture, LatentGAN, which combines an autoencoder and a generative adversarial neural network for de novo molecular design. We applied the method in two scenarios: One to generate random drug-like compounds and another to generate target-biased compounds. Our results show that the method works well in both cases. Sampled compounds from the trained model can largely occupy the same chemical space as the training set and also generate a substantial fraction of novel compounds. Moreover, the drug-likeness score of compounds sampled from LatentGAN is also similar to that of the training set. Lastly, generated compounds differ from those obtained with a Recurrent Neural Network-based generative model approach, indicating that both methods can be used complementarily.[Figure not available: See fulltext.]
Ämnesord
- MEDICIN OCH HÄLSOVETENSKAP -- Medicinska och farmaceutiska grundvetenskaper -- Farmaceutiska vetenskaper (hsv//swe)
- MEDICAL AND HEALTH SCIENCES -- Basic Medicine -- Pharmaceutical Sciences (hsv//eng)
- NATURVETENSKAP -- Data- och informationsvetenskap -- Bioinformatik (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences -- Bioinformatics (hsv//eng)
- NATURVETENSKAP -- Matematik -- Sannolikhetsteori och statistik (hsv//swe)
- NATURAL SCIENCES -- Mathematics -- Probability Theory and Statistics (hsv//eng)
Nyckelord
- Generative adversarial networks
- Autoencoder networks
- Deep learning
- Molecular design
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
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