Artificial Intelligence in Drug Discovery - Drug Discovery
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Published By Royal Society Of Chemistry

9781788015479
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Preface

2020 ◽  
pp. P007-P008

Chapter 16. ChemOS: An Orchestration Software to Democratize Autonomous Discovery

2020 ◽  
pp. 349-388
Author(s):  
Loïc M. Roch ◽  
Florian Häse ◽  
Alán Aspuru-Guzik
Keyword(s):  
Autonomous Discovery

Chapter 11. Junction Tree Variational Autoencoder for Molecular Graph Generation

2020 ◽  
pp. 228-249
Author(s):  
Wengong Jin ◽  
Regina Barzilay ◽  
Tommi Jaakkola
Keyword(s):  
Molecular Graph ◽  
Junction Tree ◽  
Variational Autoencoder ◽  
Graph Generation

Chapter 8. Virtual Screening with Convolutional Neural Networks

2020 ◽  
pp. 151-183
Author(s):  
Fergus Imrie ◽  
Anthony R. Bradley ◽  
Charlotte M. Deane
Keyword(s):  
Neural Networks ◽  
Virtual Screening ◽  
Convolutional Neural Networks

Chapter 17. Summary and Outlook

2020 ◽  
pp. 389-393
Author(s):  
Nathan Brown

Chapter 13. Molecular De Novo Design Through Deep Generative Models

2020 ◽  
pp. 272-300 ◽  
Author(s):  
Ola Engkvist ◽  
Josep Arús-Pous ◽  
Esben Jannik Bjerrum ◽  
Hongming Chen
Keyword(s):  
De Novo ◽  
De Novo Design ◽  
Generative Models

Chapter 7. Predicting Protein-ligand Binding Affinities

2020 ◽  
pp. 119-150
Author(s):  
José Jiménez-Luna ◽  
Gianni De Fabritiis
Keyword(s):  
Ligand Binding ◽  
Binding Affinities
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