GDB and the Chemical Space
Chemical space is a concept to organize molecular diversity by postulating that different molecules occupy different regions of a mathematical space where the position of each molecule is defined by its properties. Our aim is to develop methods to explicitly explore chemical space in the area of drug discovery. We have enumerated all possible molecules following simple rules of chemical stability and synthetic feasibility to form the Generated DataBases (GDB). Exploring GDB in comparison to known molecules reveals that vast areas of chemical space are still entirely unknown yet are accessible for experimental exploration by straightforward synthetic methods. I will discuss how to visualize chemical space and exemplify the discovery and synthesis of new scaffolds for drug discovery.
Date: 24 March 2020, 9:00
Venue: 24-29 St Giles', 24-29 St Giles' OX1 3LB
Venue Details: Large Lecture Theatre, Department of Statistics
Speaker: Prof Jean-Louis Reymond (Dept. of Chemistry & Biochemistry University of Berne)
Organising department: Department of Statistics
Organisers: Beverley Lane (Department of Statistics, University of Oxford), Prof Jotun Hein (University of Oxford)
Organiser contact email address: lane@stats.ox.ac.uk
Host: Prof Jotun Hein (University of Oxford)
Part of: Small Organic Molecules: Chemical Space, Reactions, Catalysis and Autocatalysis Workshop
Topics:
Booking required?: Required
Booking url: https://forms.office.com/Pages/ResponsePage.aspx?id=G96VzPWXk0-0uv5ouFLPkTy86djjdtpBtsQPwHxYKRZUMUM3VjBaNUlVMU5NTkZYQlhEQVNLVVRGQy4u
Booking email: events@stats.ox.ac.uk
Cost: Free
Audience: Members of the University only
Editor: Beverley Lane