June 5, 2019

ChemPlanner (Experimental)

ChemPlanner (experimental) allows for the retrosynthetic analysis of known and previously prepared synthetic targets. ChemPlanner will generate and display reaction pathways generated from single step reactions published in the literature.  These results will potentially include reaction pathways generated from multiple literature sources thus creating new and novel synthetic pathways previously unavailable in the literature or CAS products.

Experimental ChemPlanner retrosynthetic plans will terminate after 4 steps, at commercially available substances below a default cost threshold or if there no additional eligible single step reactions in which the terminating reactant is a product.  

An experimental ChemPlanner retrosynthetic analysis can be initiated from two locations in SFn.

All eligible substances will have an enabled ‘Create Retrosynthesis Plan’ button on the associated flyout menu anywhere in the product that the flyout menu is accessible for a substance.

Clicking the ‘Create Retrosynthesis Plan’ link will submit the target structure for retrosynthetic analysis.

Alternatively, a user can draw or model a structure with the structure editor. Clicking OK in the structure editor will provide the user with a structure thumbnail on the homepage or in the header of subsequent product pages.  If the search mode is set to ‘Reactions’ a ‘Create Retrosynthesis Plan’ button will be presented below the structure thumbnail.

Clicking the ‘Create Retrosynthesis Plan’ button will submit the target structure for retrosynthetic analysis.

If the edited/drawn structure contains variables or any other elements which render the target ineligible for retrosynthetic analysis an error will be displayed upon clicking the button.

Upon successful submission of a target for retrosynthetic analysis the user will be presented with a wait state and when analysis is complete will be redirected to the ‘Retrosynthesis’ plan page and a ‘Welcome …’ message will be displayed to the user. This ‘Welcome …’ message is intended to familiarize the user with the retrosynthesis plan.

A ‘Don’t show me this again’ option will be presented to the user. If the user selects this option the user will no longer be presented with the ‘Welcome …’ message when submitting or opening retrosynthetic plans. This option cannot be undone.

If the plan takes longer than the default time (currently 20 seconds) to complete the user will be presented with the following modal dialog.

Whether the plan completed without exceeding the default time or the plan was opened from the home or history pages the ‘Welcome …’ message will be presented to the user. It is currently intended that this welcome message will only appear in the product until such a time that product management/UX believe that the interaction is well understood by our user base and the message is no longer necessary.

Upon clicking ‘OK’ on the ‘Welcome …’ message the dialog will be dismissed and the retrosynthesis plan will be displayed to the user.

All submitted retrosyntheses will be recorded in the history and can be accessed on the home page for recent searches or on the history page which can be filtered to only display Retrosynthesis plans.

Once the default retrosynthesis plan is displayed there are some global controls that are available to the user.

Overview and Steps tabs are present on the left side of the plan which provide valuable information and links pertaining to the presented retrosynthesis plan. Clicking the caret will toggle the display to hide or show the Overview/steps tabs.

Clicking the saved link will the save the currently displayed retrosynthesis plan which will subsequently be available on the saved page which can also be filtered to only display retrosynthesis plans.

Clicking the export link will export the currently displayed retrosynthesis plan as a PDF. The plan will be implicitly saved at the same time so the link in the exported PDF will reopen the plan in its current exported state.

Clicking the share button link will use a mailto: protocol to share a link with other users. This link will open the plan with default scoring and any changes made to the plan by the user prior to sharing will not be reflected. If the user wants to share an altered retrosynthesis plan the user should export a PDF and share the exported PDF whose link will open the altered plan or Save the altered plan and then share the link to the saved item from the saved page.

The ‘Overview’ tab provides ‘Plan information’ regarding the currently displayed retrosynthesis plan. Once theoretical steps are also included this tab will contain more information and functionality.  Currently it will display the estimated overall yield based on the experimental yields provided in the literature for the longest linear route displayed. If a reaction does not have an experimental yield provided a default value of %50 is used.  The estimated overall cost for 100 grams of the target structure based on the overall yield and supplier provided costs of reactants is also displayed along with a summary of commercially available plan participants.

The ‘Steps’ tab provides a summary of all of the transformations in the currently displayed retrosynthesis plan. For each step a legend is provided indicating which retrosynthetic step it is representing. Additionally, there are links to view the evidential reactions for that retrosynthetic step in a reaction result set in a new tab as well as a link to view and select ‘Alternative Steps’ in a modal dialog.

Hovering over one of the retrosynthesis steps in the ‘Steps’ tab will highlight the associated step on the displayed plan and vice versa.

In addition to the global plan controls there are also links to commercial suppliers for appropriate substances and maximum yield display for each retrosynthetic step.

All substances displayed in a retrosynthetic plan can be clicked to display the standard flyout menu found throughout the product. All links in a flyout menu will open in a new tab and can be opened in a new window as to not disrupt the analysis of the currently displayed retrosynthesis plan.

In certain circumstances a substance is not resolved to a single RN and therefore the standard flyout menu is not provided. Rather, a simpler flyout menu will be presented with a count and link to the 2 or more substances represented by the structure in the retrosynthesis plan. Clicking the ‘View All Substances (x)’ link will open a substance result set in a new tab.

To modify the default plan the user must view and select ‘Alternative Steps’ from either the steps tab of by clicking on the ‘flask’ icon for one of the retrosynthesis steps.  

Upon clicking either the ‘Alternative Steps’ link in the ‘Steps’ tab or clicking the retrosynthesis step a modal dialog will be presented to the user displaying all of the alternative steps for the currently selected retrosynthesis step.

The currently selected alternative will possess a disabled ‘Selected’ button and non-selected alternatives will possess an enabled ‘Select’ button. The modal dialog will display up to 20 alternatives per page and if more than 20 alternatives exist then pagination controls will be present.

Evidence for each alternative step can be viewed in a new tab by clicking on the ‘Evidence’ link. By definition, each alternative will have a minimum of 1 evidential reactions in the database.

Selecting a new alternative step will close the modal dialog and regenerate the retrosynthesis plan with the newly selected alternative and all steps subsequent to that step in the retrosynthesis plan will be regenerated and displayed in accordance with the default view.

Opening the ‘Alternative Steps’ modal dialog when a non-default step (not #1) is selected will open the dialog to the appropriate page and ordinal as required. This will allow users to make a very controlled examination of the various options contained in the retrosynthesis plan.

Default Plan

Modified Plan (Alternative 1 Replaced; A => B + C)

Update Emails for Alert Notification

The alert notification emails are being updated to include more information for the user in addition to the results link in order to help the user evaluate the results without necessarily using SFn.

The following updates will be included in this release:

The remaining alert types and inclusion of substance images for substance alert notifications and TOC and front page graphics for reference alert notifications will be provided in a subsequent release.

Reformat Saved Items Page

In addition to the change to the ‘Combine’ function the following changes have been made to the saved items page:

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