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. Author manuscript; available in PMC: 2012 Sep 26.
Published in final edited form as: J Chem Inf Model. 2011 Sep 2;51(9):2209–2222. doi: 10.1021/ci200207y

Figure 2.

Figure 2

Overall reaction prediction framework. (a) A user inputs the reactants and conditions. (b) We identify potential electron donors and acceptors using coarse approximations of electron filled and electron unfilled MOs. (c) Highly sensitive reactive site classifiers are trained and used to filter out the vast majority of unreactive sites, pruning the space of potential reactions. (d) Reactions are enumerated by pairing filled and unfilled MOs. (e) A ranking model is trained and used to order the reactions, where the best ranking one or few represent the major products. The top ranked product can be recursively chained to a new instance of the framework for multi-step reaction prediction.