Front pages
List of contributors
Preface
Acknowledgments
Part I – Introduction to Generative Chemical Design
1. Going Beyond Serendipity: Generative Artificial Intelligence for Drug Discovery
Sean Ekins
2. Generative Drug Discovery
Quentin Vanhaelen, Alex Aliper and Alex Zhavoronkov
Part II - Generative Chemical Models Based on Language Processing
3. De novo Drug Design by Chemical Language Modeling
Rıza Özçelik and Francesca Grisoni
Part III - Generative Models and Synthetic Accessibility
4. Synthesis-based design — A Practical and Generalizable Approach to de novo Molecular Discovery
Wenhao Gao and Connor W. Coley
5. A Medicinal Chemistry Perspective on Generative AI
Thane Jones and Sean Ekins
6. MegaSyn for Generative Molecule Design
Joshua S. Harris, Fabio Urbina and Sean Ekins
Part IV - From Models to Practice
7. Generative Topographic Mapping of Chemical Space in de novo Design
Dragos Horvath, Gilles Marcou and Alexandre Varnek
8. In Silico ADME/Tox in the Generative AI Paradigm
Sean Ekins, Thomas R. Lane, Joshua S. Harris and Fabio Urbina
9. The Dark Side - Dual Use Implications of Generative Drug Discovery
Sean Ekins
Part V – The Future
10. Future Labs – Generative Approaches in Self Driving Labs
Sean Ekins
11. The Future of Generative Drug Discovery
Fabio Urbina, Joshua S. Harris and Sean Ekins
Index
Biography
Sean Ekins is founder and CEO of Collaborations Pharmaceuticals, Inc. (CPI) which is focused on using machine learning approaches for rare and neglected disease drug discovery. Sean graduated from the University of Aberdeen, receiving his M.Sc., Ph.D. in Clinical Pharmacology and D.Sc. in Science. He was a postdoctoral fellow at Eli Lilly, before working as a senior scientist at Pfizer and then returning to Eli Lilly. He went on to join several startup companies at increasingly senior levels. Since 2005 he has been awarded numerous grants as PI for a wide array of start-up companies totaling over $12.2M as well as performing as a consultant on others. Since 2016 he has additionally won over 20 additional grants from NIH and DOD (STTR/SBIR grants, R21, UH2 and R01) totaling over $21.2M for CPI. He has a passion for advancing new technologies for drug discovery and is a prolific collaborator. He has authored or co-authored over 370 peer reviewed papers, book chapters, edited 5 books on different aspects of drug discovery research and topics and written one book on winning grants. Coverage of his recent research has also appeared in the Economist, Financial Times, Washington Post, Wired, Scientific American, CNN and Netflix as well as several podcasts. When he is not writing he enjoys cycling and record collecting.
