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09/09/2020 - AI3SD Online Seminar Series: Using Artificial Intelligence to Optimise Small-Molecule Drug Design - Dr Nathan Brown

posted 17 Aug 2020, 08:38 by Samantha Kanza   [ updated 8 Sep 2020, 07:50 ]
Eventbrite Link: https://www.eventbrite.co.uk/e/ai3sd-online-seminar-series-ai-4-optimising-small-molecule-drug-design-tickets-117753272207

Description:
This seminar forms part of the AI3SD Online Seminar Series that will run across the summer. Please sign up to register for this event, and the weblink for the seminar will be sent to you the day before the event. A recording of this seminar will be made available on the AI3SD YouTube Channel. 

Abstract:
The concept of in silico molecular design goes back decades and has a long history of published approaches using many different algorithms and models. Major challenges involved in de novo molecular design are manifold, including identifying appropriate molecular representations for optimisation, scoring designed molecules against multiple modelled endpoints, and objectively quantifying synthetic feasibility of the designed structures. Recently, multiobjective de novo design, more recently referred to as generative chemistry, has had a resurgence of interest. This renaissance has highlighted a step-change in successful applications of such methods. This presentation will review the development of de novo design methods over the years including the author’s original work in this area from the early 2000s, to recent approaches that show great promise. Through this review, improvements in important components of de novo design, including machine learning model predictions and automated synthesis planning, will also be presented.

Biography:
Nathan is recognised as a global thought-leader in Chemoinformatics and computational drug discovery, and is the inventor of the first multiobjective de novo molecular design system. He joined BenevolentAI in 2017 from The Institute of Cancer Research, London where he founded and led the In Silico Medicinal Chemistry team for over ten years, with significant scientific impact on drugs in active clinical trials, and the development of new algorithms for drug discovery. Nathan has published over 40 papers and three books; is a Fellow of The Royal Society of Chemistry; and is the 2017 recipient of the Corwin Hansch Award.