2 Works

AI3SD Video: A vision of Medicinal Chemistry for the future

Lewis Vidler & Jeremy G. Frey
Historically, medicinal chemistry and computational chemistry have been separate roles within a drug discovery organization requiring differing backgrounds and expertise. Increasingly in the modern world and going forwards these skillsets are coming closer and closer together, empowered by automation and increasingly advanced computational methods. Over time, there has been an increase in the amount of time a medicinal chemist spends at a computer compared with time in the lab which is expected to continue. For...

AI3SD Video: Audacity of huge: Machine Learning for the discovery of transition metal catalysts and materials

Heather Kulik & Jeremy G. Frey
I will discuss our efforts to use machine learning (ML) to accelerate the computational tailoring and design of transition metal complexes and metal-organic framework (MOF) materials. One limitation in a challenging materials space such as open shell, 3d transition metal chemistry is that ML models and ML-accelerated high-throughput screening traditionally rely on density functional theory (DFT) for data generation, but DFT is both computationally demanding and prone to errors that limit its accuracy in predicting...

Registration Year

  • 2022

Resource Types

  • Audiovisual


  • University of Southampton
  • MIT University
  • UCB Pharma (United Kingdom)