Upcoming Symposium Applies Big Data methods to Cheminformatics and Retrosynthetic analysis


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:

DateTimeAbstract TitlePresenting AuthorPresenting Author Institution
22-Aug13:30Introductory Remarks
22-Aug13:35A brief history of Reaction AnalyticsFrederik van den BroekElsevier, Amsterdam, Netherlands
22-Aug14:00Automatic discovery and enumeration of new tactical combinationsSara SzymkucInstitute of Organic Chemistry PAS, Warsaw, Poland
22-Aug14:40Retrosynthetic software for practicing chemists: Novel and efficient in silico pathway design validated at the benchLindsey RickershauserCheminformatics Technologies, MilliporeSigma, Chelmsford, MA, United States
22-Aug15:00Learning to Plan Chemical SynthesesMark WallerShanghai University, Shanghai, China
22-Aug15:45Powerful algorithms in CASD systems: How important is the quality of the underlying data? Overview of results obtained with a transform library approachValentina Eigner PittoInfoChem GmbH, Munchen, Germany
22-Aug16:10Exploring the use of conditional generative adversarial networks (cGAN) to analyze chemical reactions via electron density fieldsMatthew ClarkElsevier, Philadelphia, PA, United States
22-Aug16:35Session close
23-Aug08:30Machine Learning and Continuous Flow: Detection and Correction of Flow-Incompatible Reaction ConditionsPieter PlehiersLaboratory for Chemical Technology, Ghent University, Ghent, Belgium
23-Aug08:55Predicting reaction conditions for computer-generated SAVI reactions by machine learning from reaction databasesVictorien DelannéeNatl Inst Health NCI Ft Detrick, Frederick, MD, United States
23-Aug09:35Using Machine Learning to Recommend Suitable Conditions for Organic ReactionsHanyu GaoChemical Engineering, MIT, Cambridge, MA, United States
23-Aug10:00Analysing Matched Molecular Pair Transformations in Drug Discovery Projects as a Function of Time and Molecular EnvironmentAndreas BenderChemistry Department, University of Cambridge, Cambridge, United Kingdom
23-Aug10:40Regioselectivity: An Application of Expert Systems and Ontologies to Chemical (Named) Reaction AnalysisRoger SayleNextMove Software, Cambridge, United Kingdom
23-Aug11:05Representing organic reactions through InChI differencesMartin Walker | John PaliakkaraSUNY Potsdam, Potsdam, NY, United States
23-Aug11:30Automatically finding and fixing mistakes in detailed kinetic models of combustionNathan HarmsDepartment of Chemical Engineering, Northeastern University, Boston, MA, United States
23-Aug11:55Session Close


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