Automated Chemical Synthesis Workshop Agenda — October 19-20, 2017

Natcher Conference Center, National Institutes of Health, Bethesda, Maryland

October 19, 2017

8:00 a.m.: Registration

8:30 a.m.: Welcome and Workshop Overview

8:45 a.m.: Opening Remarks
Christopher P. Austin, M.D., Director, National Center for Advancing Translational Sciences (NCATS), National Institutes of Health (NIH)

9:15 a.m.: Session 1: Current State of Automated Chemical Synthesis

9:15 a.m.: Session 1: Current State of Automated Chemical Synthesis
Chair: Jon R. Lorsch, Ph.D., Director, National Institute of General Medical Sciences (NIGMS), NIH

9:20 a.m.: The DARPA Make-It Program: Fully Automated Small Molecule Synthesis
Anne Fischer, Ph.D., Program Manager, Defense Sciences Office, Defense Advanced Research Projects Agency (DARPA)

9:30 a.m.: NIGMS’s Synthetic Efforts Towards Automation
Pamela A. Marino, Ph.D., Chief, Division of Pharmacology, Physiology, and Biological Chemistry, NIGMS, NIH

9:40 a.m.: Integrating Automated Chemistry and Biology Using High-Information Content Experimentation
Spencer Dreher, Ph.D., Principal Scientist, Chemistry, Catalysis and Automation, Merck
Timothy Cernak, Ph.D., Associate Principal Scientist, Discovery Chemistry — Automation and Capabilities Enhancement, Merck

10:00 a.m.: The Natural Productome Project
Martin Burke, Ph.D., Professor, Department of Chemistry, University of Illinois

10:20 a.m.: Break

10:30 a.m.: Automated System for Knowledge-Based Continuous Organic Synthesis
Klavs Jensen, Ph.D., Professor, Department of Materials Science and Engineering, Massachusetts Institute of Technology (MIT)

10:50 a.m.: New Approaches to Synthesis: Chemical Assembly Systems and Radial Synthesis
Kerry Gilmore, Ph.D., Group Leader, Biomolecular Systems and Microreactors as Tools for Organic Chemists, Max Planck Institute of Colloids and Interfaces

11:10 a.m.: Digitization of Chemistry and Artificial Intelligence Driven Discovery of Organic Synthesis
Lee Cronin, Ph.D., Regius Chair of Chemistry, School of Chemistry, University of Glasgow

11:30 a.m.: Translational Chemistry
Phil Baran, Ph.D., Darlene Shiley Chair in Chemistry and Professor of Chemistry, The Scripps Research Institute

11:50 a.m.: Lunch (on your own)

12:50 p.m.: Panel Discussion

1:50 p.m.: Break

2:00 p.m.: Session 2: New Chemistries and AS

2:00 p.m.: Session 2: New Chemistries and AS
Co-Chairs: Pamela A. Marino, Ph.D., Chief, Division of Pharmacology, Physiology, and Biological Chemistry, NIGMS, NIH
Anton Simeonov, Ph.D., Scientific Director, Division of Pre-Clinical Innovation, NCATS, NIH

2:05 p.m.: A New Approach to Late-Stage Functionalization
Stephen Buchwald, Ph.D., Professor, Department of Chemistry, MIT

2:25 p.m.: Computational Identification and Prioritization of a Natural Productome Parts List
Jeffrey Skolnick, Ph.D., Professor, School of Biological Science, Georgia Institute of Technology

2:45 p.m.: What Is Known vs. Possible? Functionomics Through AS, AI, New Reactions and Step/Time Economy
Paul Wender, Ph.D., Bergstrom Professor of Chemistry and Professor of Chemical and Systems Biology, Stanford University

3:05 p.m.: 25 Years of DNA-Encoded Chemistry: What Have We Learned About Library Design?
Barry Morgan, Ph.D., Chief Scientific Officer, HitGen

3:25 p.m.: Break

3:35 p.m.: Panel Discussion

4:35 p.m.: Break

4:45 p.m.: Breakout Discussion (Rooms D and F1/F2)
Moderators: Sitta Sittampalam, Ph.D., Senior Advisor to the Director, NCATS
Jason Rohde, Ph.D., Research Scientist, Division of Pre-Clinical Innovation, NCATS

5:45 p.m.: Summary of Day 1 and Adjournment

October 20, 2017

8:30 a.m.: Session 3: Machine Learning/AI and AS

8:30 a.m.: Session 3: Machine Learning/AI and AS
Co-Chairs: Sam Michael, Ph.D., Director, Automation and Compound Management, NCATS, NIH
Alexander Godfrey, Ph.D., Automated Chemistry Consulting

8:35 a.m.: Active Machine Learning: An Automated Approach to Determine What to Synthesize Next
Joshua D. Kangas, Ph.D., Research Scientist, School of Computer Science, Carnegie Mellon University

8:55 a.m.: AI-Driven Retrosynthetic Analysis
Akihiro Kishimoto, Ph.D., Research Staff Member, IBM Research

9:15 a.m.: Machine Learning for Pathway Validation in Automated Synthesis
Connor W. Coley, Graduate Student, MIT

9:35 a.m.: Break

9:50 a.m.: How Computers Design Synthesis: From Reaction Rules to Higher-Order Logic (WebEx Talk)
Bartosz A. Grzybowski, Ph.D., Distinguished Professor, Ulsan National Institute of Science & Technology (UNIST)

10:10 a.m.: Retrosynthetic Software for Practicing Chemists: Results from the Bench
Sarah Trice, Ph.D., Head of Commercial Development, MilliporeSigma

10:30 a.m.: Incorporation of Bioactivity Data: The Case of Tox21
Anton Simeonov, Ph.D., Scientific Director, Division of Pre-Clinical Innovation, NCATS, NIH

10:50 a.m.: Breakout Discussion (Rooms D and F1/F2)
Moderators: Sam Michael, Ph.D., Director, Automation and Compound Management, NCATS, NIH
Alexander Godfrey, Ph.D., Automated Chemistry Consulting

11:50 a.m.: Lunch (on your own)

12:50 p.m.: Summary of Breakout Discussions, Sessions 1–3

1:45 p.m.: Break

2:00 p.m.: Session 4: Open Science

2:00 p.m.: Session 4: Open Science
Chair: Christopher P. Austin, M.D., Director, NCATS, NIH

2:05 p.m.: Lilly Open Platform Technology and the Future of the AS
Alan D. Palkowitz, Ph.D., Vice President, Discovery Chemistry Research and Technologies, Eli Lilly and Company

2:30 p.m.: Panel Discussion
Danilo Tagle, Ph.D., Associate Director of Special Initiatives, NCATS, NIH
Anne Fischer, Ph.D., Program Manager, Defense Sciences Office, DARPA
Peter Seeberger, Ph.D., Director, Max Planck Institute for Colloids and Interfaces Alan D. Palkowitz, Ph.D., Vice President, Discovery Chemistry Research and Technologies, Eli Lilly and Company
Mirielle Krier, Ph.D., Principal Scientist, Merck KGaA
Nicola L. B. Pohl, Ph.D., Professor of Chemistry and Joan & Marvin Carmack Chair, Indiana University
Darla Henderson, Ph.D., Assistant Director and Publisher, Open Access Programs, American Chemical Society
Martin Hicks, Ph.D., Board of Management, Beilstein Institute for the Advancement of Chemical Sciences
Jake Yeston, Ph.D., Deputy Editor, Physical Sciences Research, Science

3:30 p.m.: Break

3:45 p.m.: Summary
Martin Hicks, Ph.D., Board of Management, Beilstein Institute for the Advancement of Chemical Sciences

4:00 p.m.: Adjournment