Artificial Intelligence in Drug Discovery - Drug Discovery
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TOTAL DOCUMENTS

21

(FIVE YEARS 21)

H-INDEX

1

(FIVE YEARS 1)

Published By Royal Society Of Chemistry

9781788015479

Latest Documents Most Cited Documents Contributed Authors Related Sources Related Keywords

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

Artificial Intelligence in Drug Discovery - Drug Discovery ◽

10.1039/9781788016841-00349 ◽

2020 ◽

pp. 349-388

Author(s):

Loïc M. Roch ◽

Florian Häse ◽

Alán Aspuru-Guzik

Keyword(s):

Autonomous Discovery

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Chapter 15. Data-driven Prediction of Organic Reaction Outcomes

Artificial Intelligence in Drug Discovery - Drug Discovery ◽

10.1039/9781788016841-00327 ◽

2020 ◽

pp. 327-348

Author(s):

Connor W. Coley

Keyword(s):

Data Driven ◽

Organic Reaction

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Chapter 11. Junction Tree Variational Autoencoder for Molecular Graph Generation

Artificial Intelligence in Drug Discovery - Drug Discovery ◽

10.1039/9781788016841-00228 ◽

2020 ◽

pp. 228-249

Author(s):

Wengong Jin ◽

Regina Barzilay ◽

Tommi Jaakkola

Keyword(s):

Molecular Graph ◽

Junction Tree ◽

Variational Autoencoder ◽

Graph Generation

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Chapter 8. Virtual Screening with Convolutional Neural Networks

Artificial Intelligence in Drug Discovery - Drug Discovery ◽

10.1039/9781788016841-00151 ◽

2020 ◽

pp. 151-183

Author(s):

Fergus Imrie ◽

Anthony R. Bradley ◽

Charlotte M. Deane

Keyword(s):

Neural Networks ◽

Virtual Screening ◽

Convolutional Neural Networks

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Chapter 5. Concepts and Applications of Conformal Prediction in Computational Drug Discovery

Artificial Intelligence in Drug Discovery - Drug Discovery ◽

10.1039/9781788016841-00063 ◽

2020 ◽

pp. 63-101 ◽

Author(s):

Isidro Cortés-Ciriano ◽

Andreas Bender

Keyword(s):

Drug Discovery ◽

Conformal Prediction ◽

Computational Drug Discovery

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Preface

Artificial Intelligence in Drug Discovery - Drug Discovery ◽

10.1039/9781788016841-fp007 ◽

2020 ◽

pp. P007-P008

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Chapter 9. Machine Learning in the Area of Molecular Dynamics Simulations

Artificial Intelligence in Drug Discovery - Drug Discovery ◽

10.1039/9781788016841-00184 ◽

2020 ◽

pp. 184-214

Author(s):

Shuzhe Wang ◽

Sereina Riniker

Keyword(s):

Machine Learning ◽

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations

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Chapter 17. Summary and Outlook

Artificial Intelligence in Drug Discovery - Drug Discovery ◽

10.1039/9781788016841-00389 ◽

2020 ◽

pp. 389-393

Author(s):

Nathan Brown

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Chapter 13. Molecular De Novo Design Through Deep Generative Models

Artificial Intelligence in Drug Discovery - Drug Discovery ◽

10.1039/9781788016841-00272 ◽

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

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Chapter 7. Predicting Protein-ligand Binding Affinities

Artificial Intelligence in Drug Discovery - Drug Discovery ◽

10.1039/9781788016841-00119 ◽

2020 ◽

pp. 119-150

Author(s):

José Jiménez-Luna ◽

Gianni De Fabritiis

Keyword(s):

Ligand Binding ◽

Binding Affinities

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