Upcoming Symposium Applies Big Data methods to Cheminformatics

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