Pharma R&D Today
Ideas and Insight supporting all stages of Drug Discovery & Development
Upcoming Symposium Applies Big Data methods to Cheminformatics and Retrosynthetic analysis
Posted on July 27th, 2018 by Neal Katz
Pharma R&DAlthough the fields of cheminformatics and retrosynthetic analysis have been well established for a number of decades, there has recently been a large increase in applying methods from the world of Big Data and Predictive Analytics to the field of chemical reactions.
A symposium, led by Dr. Frederik van den Broek of Elsevier, will be devoted to these topics at the ACS National Meeting in Boston this August. A series of global experts from industry and academia will discuss the latest developments in the field of chemical reaction analytics, whether by proposing novel synthetic routs, predicting optimal reaction conditions, or potential dead ends in a synthetic route. Also covered will be the topics of normalizing, mapping and joining reaction data from different sources, often essential precursors for reaction analytics.
The Reaction Analytics Symposium will be held in two sessions:
Session 1: Wednesday 22 August 2018, 1:30pm – 4:35pm EDT
Session 2: Thursday 23 August 2018, 08:30am -11:55am EDT
Location: Lewis Room, Westin Boston Waterfront Hotel
Please register for the ACS National Meeting to join this informative symposium.
Here is the current overview of the program:
| Date | Time | Abstract Title | Presenting Author | Presenting Author Institution |
| 22-Aug | 13:30 | Introductory Remarks | ||
| 22-Aug | 13:35 | A brief history of Reaction Analytics | Frederik van den Broek | Elsevier, Amsterdam, Netherlands |
| 22-Aug | 14:00 | Automatic discovery and enumeration of new tactical combinations | Sara Szymkuc | Institute of Organic Chemistry PAS, Warsaw, Poland |
| 22-Aug | 14:25 | Intermission | ||
| 22-Aug | 14:40 | Retrosynthetic software for practicing chemists: Novel and efficient in silico pathway design validated at the bench | Lindsey Rickershauser | Cheminformatics Technologies, MilliporeSigma, Chelmsford, MA, United States |
| 22-Aug | 15:00 | Learning to Plan Chemical Syntheses | Mark Waller | Shanghai University, Shanghai, China |
| 22-Aug | 15:30 | Intermission | ||
| 22-Aug | 15:45 | Powerful algorithms in CASD systems: How important is the quality of the underlying data? Overview of results obtained with a transform library approach | Valentina Eigner Pitto | InfoChem GmbH, Munchen, Germany |
| 22-Aug | 16:10 | Exploring the use of conditional generative adversarial networks (cGAN) to analyze chemical reactions via electron density fields | Matthew Clark | Elsevier, Philadelphia, PA, United States |
| 22-Aug | 16:35 | Session close | ||
| 23-Aug | 08:30 | Machine Learning and Continuous Flow: Detection and Correction of Flow-Incompatible Reaction Conditions | Pieter Plehiers | Laboratory for Chemical Technology, Ghent University, Ghent, Belgium |
| 23-Aug | 08:55 | Predicting reaction conditions for computer-generated SAVI reactions by machine learning from reaction databases | Victorien Delannée | Natl Inst Health NCI Ft Detrick, Frederick, MD, United States |
| 23-Aug | 09:20 | Intermission | ||
| 23-Aug | 09:35 | Using Machine Learning to Recommend Suitable Conditions for Organic Reactions | Hanyu Gao | Chemical Engineering, MIT, Cambridge, MA, United States |
| 23-Aug | 10:00 | Analysing Matched Molecular Pair Transformations in Drug Discovery Projects as a Function of Time and Molecular Environment | Andreas Bender | Chemistry Department, University of Cambridge, Cambridge, United Kingdom |
| 23-Aug | 10:25 | Intermission | ||
| 23-Aug | 10:40 | Regioselectivity: An Application of Expert Systems and Ontologies to Chemical (Named) Reaction Analysis | Roger Sayle | NextMove Software, Cambridge, United Kingdom |
| 23-Aug | 11:05 | Representing organic reactions through InChI differences | Martin Walker | John Paliakkara | SUNY Potsdam, Potsdam, NY, United States |
| 23-Aug | 11:30 | Automatically finding and fixing mistakes in detailed kinetic models of combustion | Nathan Harms | Department of Chemical Engineering, Northeastern University, Boston, MA, United States |
| 23-Aug | 11:55 | Session Close |
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About this Blog
The Elsevier Pharma R&D blog provides insight and opinion on topics related to pharmaceutical research and development, namely: big data, target identification, new drug discovery, drug safety monitoring, risk mitigation and regulatory compliance. We serve the community of chemists, scientists, drug safety specialists, educators and students interested in pharmaceutical R&D.
Editor’s note: The views and opinions expressed are those of the author and do not necessarily reflect the views of Elsevier, Â its affiliates and sponsors or its parent company, Reed Elsevier.
