how to predict the outcome of a chemical reaction

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Scientists at the Department of Chemistry at Imperial College London have demonstrated a new way to predict the outcome of reactions. They used acomputer-driven approachto predict the results of cage-building reactions with high precision. In every chemical and biological process, enzymes have a significant role.

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  • How to predict the course of arbitrary chemical reactions?

  • Being able to predict the course of arbitrary chemical reactions is essential to the theory and applications of organic chemistry. Approaches to the reaction prediction problems can be organized around three poles corresponding to: (1) physical laws; (2) rule-based expert systems; and (3) inductive machine learning.

  • How do you determine the major products of a chemical reaction?

  • Determining the major products of chemical reactions given the input reactants and conditions is a fundamental problem in organic chemistry. Reactions are driven by a complex physical interplay of electronic and structural attributes of the reactants along with reaction conditions, such as temperature, phase, concentration, and solvent attributes.

  • What is reactionpredictor?

  • Kayala, M. A. Baldi, P. ReactionPredictor: Prediction of complex chemical reactions at the mechanistic level using machine learning. J. Chem.

  • What are the different approaches to the reaction prediction problem?

  • Approaches to the reaction prediction problems can be organized around three poles corresponding to: (1) physical laws; (2) rule-based expert systems; and (3) inductive machine learning.

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