For plans with predicted steps, you may increase or reduce the score assigned to steps and alternatives by each profile, which determines what is displayed in the plan/alternative steps.
Each scoring profile may be set to Off (extreme left), Low, Medium, or High (extreme right); the default setting for each profile is "Medium," as shown below. Moving the slider all the way to the left turns that profile's scoring "Off," and it will not be a factor step selection or alternative ranking.
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Complexity Reduction Reduces the complexity of a step's reactants compared to its product. In retrosynthesis plans, you typically want high complexity reduction. Convergence Determines how "branched" the plan is; you typically want the plan to be as branched as possible (high convergence), rather than linear. For a given step, the more precursors there are, and the closer their relative sizes are, the more it's considered convergent. Increasing Convergence displays steps/alternatives with more reactants. Evidence Ranks plan steps/alternatives based on the number of evidence examples supporting the particular reaction type. More evidence examples for a step means that the reaction type has more applications and is more versatile in terms of conditions and substrates, and hence predictions made based on it are probably more reliable. Increasing Evidence displays steps/alternatives with more supporting examples. Cost Weighs the expenses of the reactions by ranking starting materials based on the lowest price found amongst catalogs. Yield Atom Efficiency Reduces reactant parts not included in a plan step’s product. Increasing Atom Efficiency displays steps/alternatives with the least amount of reactant atoms that do not map to the product. |
Clicking the Apply button redraws the retrosynthesis plan with the revised scoring profiles; clicking Reset Scoring restores the "Medium" default.