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Upcoming Symposium Applies Big Data methods to Cheminformatics and Retrosynthetic analysis

Posted on July 27th, 2018 by in Pharma R&D

Reaxys & ACS

Although 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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