Events

ChemMedChem Symposium w/ Nathan Brown

Using Artificial Intelligence to Optimise Small-Molecule Drug Design

The concept of in silico molecular design goes back decades and has a long history of published approaches using many different algorithms and models [1,2]. 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 [3], to recent approaches that show great promise [4,5]. Through this review, improvements in important components of de novo design, including machine learning model predictions and automated synthesis planning, will also be presented.

→ Register here


Nathan Brown

Head of ChemoInformatics at BenevolentAI

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.


More Posts

You Might Also Like

News
BenevolentAI’s platform-derived hypothesis for COVID-19 treatment validated in US NIAID randomised control trial
NIAID trial shows baricitinib in combination with remdesivir reduces the recovery time in patients hospitalised with COVID-19, validating BenevolentAI’s AI-derived hypothesis.
Sep 14, 2020
Blog
Building the next generation of leaders with Circl
BenevolentAI Director of Talent Acquisition and Development, Yasmina Rahiman, explores the power of coaching for leadership development in technology.
Aug 21, 2020
News
Clinical data validates BenevolentAI's AI predicted hypothesis for baricitinib as a potential treatment for COVID-19
Research published in EMBO Molecular Medicine confirms AI predictions for anti-viral and anti-cytokine signalling effects of baricitinib in critically hospitalised COVID-19 patients
Jul 1, 2020
News
COVID-19 and AI: An editorial review in EMBO from Michael B. Schultz, Daniel Vera, David A. Sinclair
David Sinclair and colleagues review our recent publication in the EMBO Molecular Medicine Journal in support of our AI-derived hypothesis for a potential treatment of COVID-19.
Jul 1, 2020
Video
How do we get the next 10 years right? w/ Joanna Shields, CogX
“We need leaders with empathy who care about their fellow citizens and are prepared to work to end injustice and create opportunities for all". Our CEO Joanna Shields opens CogX 2020 sharing inspiration for the next decade.
Jun 8, 2020
Blog
Kindness matters: mental health and wellbeing through COVID-19 and beyond
To conclude Mental Health awareness week, we share some thoughts about the power of kindness and how building a culture of openness will help shape the future of business.
May 27, 2020