Reaction Prediction

  • CAMEO

    CAMEO (Computer-Assisted Mechanistic Evaluation of Organic Reactions) predicts products of organic reactions given the starting material and reaction conditions.

  • EROS

    EROS (Elaboration of Reactions for Organic Synthesis) consist of methods for calculating important electronic and energy effects in organic molecules, as well as of rules for evaluating the course of elementary chemical processes.

  • EcoScale

    Traditionally, the only numeric value to rapidly evaluate the quality of synthetic procedures has been the yield. Although other parameters such as safety, reaction conditions, economics and ease of workup/purification were considered important, it was too time-consuming to fully analyze them. Therefore, a new semi-quantitative and generally applicable tool has been developed in order to help scientists evaluate reaction protocols in a transparent and fast manner. Similar to the yield, the EcoScale gives a score from 0 to 100, but favours low-cost, safe reaction conditions and an easy purification. In this way, the method is valuable in both education and research as an effective way to compare different sets of preparations of the same product and , at the same time, shows the benefits of “green chemistry thinking”.