An Introduction to Generative Drug Discovery

This book focuses on the latest advances in computational de novo drug discovery methods, also known as generative drug discovery. This book describes the state-of-the-art methods and applications for de novo design of drug candidates using generative chemistry models as well as the ethical aspects of this technology. It will provide a foundation for those new to the field as well as those that may already have some experience of its utility. With contributions from scientists in both academia and industry ’an Introduction to Generative Drug Discovery’ may represent one of the earliest if not the first book to focus on this topic.

• This book focuses on the latest advances in generative discovery methods.
• This book will describe different state of the art applications of generative molecule design.
• The book describes ethical aspects of generative drug discovery technology.
• The mix of academic and industrial authors provides an array of applications of generative drug discovery.
• A future perspective of where these generative technologies may take us in drug discovery is described included self-driving labs.

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 Lilly Research Laboratories, before working as a senior scientist at Pfizer and then 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 companies totaling over ＄12.2M, and from 2016 alone has won an additional 20 from NIH and DOD (STTR/SBIR grants, R21, UH2 and R01) totaling over ＄16.7M for CPI, as well as performing as a consultant on others. He has a passion for advancing new technologies for drug discovery and is a prolific collaborator. He has authored or co-authored >345 peer reviewed papers, book chapters, edited 5 books on different aspects of drug discovery research and topics such as the use of AI. Coverage of his research has also appeared in the Economist, Financial Times, Washington Post, Wired and Scientific American.

Alex Tropsha, Ph.D., is K.H. Lee Distinguished Professor in the UNC Eshelman School of Pharmacy, UNC-Chapel Hill. He is an expert in the fields of computational chemistry, cheminformatics and structural bioinformatics who works to develop new methodologies and software tools for computer-assisted drug design. His particular expertise lies in the field of cheminformatics, a discipline where information and informatics methodologies are applied to storing, managing, exploring and exploiting chemical databases. Alex has authored more than 290 peer-reviewed papers and book chapters and edited 2 books on different aspects of drug discovery research. He joined the School’s faculty in 1991 as an assistant professor and director of the Laboratory for Molecular Modeling. He was promoted to associate professor in 1997 and to full professor in 2004 and holds appointments as an adjunct professor in the UNC Department of Biomedical Engineering, Department of Computer Science, Department of Applied Physical Sciences, and is a member of the UNC Lineberger Comprehensive Cancer Center.