ACS GCI Pharmaceutical Roundtable—Catalyzing green chemistry & engineering in the global pharmaceutical industry.

AI for Green Chemistry

Team Leads

 

Jared Piper

Team Members

David Constable, Isamir Martinez, Georg Wuitschik, Yi Lin, Eric Zhang, Adriana Jemison, Gabriele Bano, Nick Babij, Stephanie Roeper, Mark Morris, Rob Giacometti, Lana Borukhova-TBD, Susana Lucas, Rolf Taaning, Søren Bertelsen, Qian Yang, Olga Mukhina, Yanfei Guan, Alex Sun, Colin Lam, Jay Stevens, Nozomi Ogawa

Goal

Explore computer-assisted approaches and tools to prioritize and guide experiments and deliver green chemistry outcomes.

Team Folder

DMS: Artificial Intelligence/Machine Learning/Data Analytics

Team Status

Updated: October 2022

Achievements

  • Team has been meeting since Jan. 7th, 2020
  • Meetings occur monthly
  • Two sub-teams were created (Retrosynthesis software and Bayesian Optimization), but sub-teams have not met for some time
  • Discussed incorporation of green chemistry into the ASKCOS software (have been in frequent contact with Prof. Klavs Jensen)
  • Team has helped organize the GC&E session on Using Computers since 2020

Challenges

  • Lost Co-Lead (Alina Borovika, BMS)
  • Still building core competency and need additional SMEs, but recent spike in this regard is encouraging
  • Focus on 2 areas using existing tools that we can implement right away
  • Attendance has grown slightly, with participation improving
  • Sub-teams have lost momentum

Activity Snapshot

  • Two Specific projects were initiated focused on tool utilization:
  • Reaction optimization using Bayesian optimization
  • Retrosynthetic software- benchmarking available tools and determine GC opportunities (ASKCOS, Synthia, ICSynth, Scifinder-N, Chemical.AI, Reaxys)
  • Computational approaches (DFT calculations), multi-variate linear regression techniques, or combinations of these techniques with ML could be considered at a future time
  • ML for biocatalysis and protein engineering discussed as a possible project

Upcoming Projects

  • Brainstorm on 2022 goals scheduled for Nov meeting
  • Determine timing to select a Bayesian optimizer platform for use. Sub-team would like to add a programmer resource to the team (possible contractor through PRT)
  • Retrosynthesis tool team will finalize plan to evaluate existing tools (with a big focus on ASKCOS) and determine best tool for GC route planning. The sub-team could exemplify a tool that can showcase GC design and publish in this space for industry adoption
  • Merck suggested an ML/AI Green chemistry award that this team could oversee
  • Decide on a possible third area of focus on multivariate linear regression, computational predictions, ML for biocatalysis, etc.