Stay up to date with the latest releases and features from Discngine Ideation Analytics. You'll find on this page the list of changes that were implemented for each release. These will include new features, noteworthy changes, bug fixes as well as known issues (and workarounds, when relevant).
What's New in 2.2.0 (2025/06)
With this minor release, we've fixed some bugs and added some hopefully useful features and improvements regarding data parsing, user experience and reporting capabilities. Keep in touch for our next major release !
Feature Highlights
Ability to edit fragment orientation in SAR Slides.
Alignment of fragments can sometimes be imperfect. We’ve added the ability to edit the orientation of any fragment drawn on a SAR Slide.
You can now:
- Flip fragments horizontally or vertically,
- Rotate fragments to any angle,
- Redraw fragments from scratch.
This gives you full control over fragment placement and presentation. You'll find this option in the small menu next to each fragment. If need be, you can revert back to the initial orientation.
New tab in the Browse R-Groups view showing comparative histograms for loaded properties.
A new tab was added to the Browse R-Groups view. It shows the distribution of the current RGD molecules (accounting for any filters) compared to the entire dataset, and for all properties displayed in the SAR Slides. This enables quick identification of obvious trends relating an R-Group-based subset of compounds to your properties of interest.
Ability to copy information from SAR Slides into clipboard.
Small things are usually time savers. In a SAR Slide, you can now copy the compound Identifier, SMILES and CTAB into your clipboard. You can do likewise for the fragment itself.
Future updates will include the ability to copy data as a PowerPoint-ready editable widget.
Ability to load CSV and MDB files
Note that for CSV files, the structure column (typically, a smiles), is automatically detected as follows: we take the first column that we detect as valid smiles and use that to define your molecular structures. Other columns are imported as regular columns.
Other Improvements
- Fragments can now be sorted by any column, including textual columns.
- Option to display histograms with relative scale (%) in R-Group Decomposition SAR Slides.
- Qualifiers defined with exclamation mark are now supported (e.g. ! 1000).
- The automated data typing and parsing logic was improved to reduce the occurrence of mistyped columns.
- The main endpoint does not need to be filled every time a new SAR Slide is created.
Bug Fixes
- Fixed: an error was sometimes triggered when opening old saved SAR Slides.
- Fixed: a new tab was created when editing RGD scaffolds for SAR Slides initially containing a single tab.
- Fixed: some compounds were missing when performing a substructure search with query atoms in dataset page.
What's New in 2.1 (2025/04)
Feature Highlights
Activity distribution in R-Group position
You can attach activity distribution to scaffold-based SAR Report. This makes it possible to analyze and report the distribution of any of your activity regarding a specific R-Group fragment. The histogram shows the entire dataset activity versus the activity of compounds associated with the fragment, and accounts for filters you may operate on other R-Groups.
Introducing Fold change (IC50...)
Change threshold can now be a fold change instead of absolute value change. For example, if you have raw IC50s in your dataset, you may want to use the fold threshold to detect significant changes (e.g. 10 folds).
Filters in dataset
We introduced filters in the dataset content page. You can use filtering on any input property, and/or use substructure filters to easily navigate within your dataset.
Exact Match option in scaffold based SAR Slides
In the previous scaffold-based SAR Slides, non-hydrogen substituted positions other than the ones explicitly defined as R-Group were extended and the scaffold was automatically made a variable part. We introduced now an option in order to have either the abovementioned behaviour, or an exact match on the scaffold.
Automatic type detection and ability to change property types
Upon data upload, you can now change the type of each property you select.
Automatic type detection itself have been improved, with better handling of columns containing mixed types (e.g. scientific notation for numbers).
Other Improvements
- Default thresholds are now adapted for pIC50, IC50 activity types.
- Alignment of double / triple cuts fragments on reference compound are improved.
- Action menu added to molecules in dataset table for creating SAR Slides and copying compound structure CTAB or SMILES.
Bug Fixes
- Renaming property from SAR Slides.
- Occasional failure when uploading very large datasets.
- Missing filtering options in some cases in R-Group Table view.
- Renaming SAR Slide tab was sometimes not working.
- Some numeric values were missing when scientific notation is used.
Known Issues and limitations
- Limitation: Dataset file are limited to 100MB, and the number of compounds that can be imported is for now limited to 20k molecules.
- Issue: Symmetric scaffolds may lead to unexpected results.
Workaround: none for now, we are working on it.
- Issue: Racemate structures won't match enantiomers in compound-centric SAR Slides (MMPs).
Workaround: you can use R-Group Decomposition to get an equivalent SAR Analysis by drawing a single R-Group. We are working on it.
What's New in 2.0 (2025/03)
Feature Highlights
SAR Slides around a scaffold using R-Group Decomposition.
We introduced the ability to derive SAR Slides based on a scaffold with substitution positions. This new feature provides a complementary way of analysing SAR compared to compound-centric transformations reports, and is based on R-Group Decomposition.
Fragment alignment
Fragments displayed in SAR galleries are now aligned based on the orientation of the attachment bond on the reference molecule. This makes it much easier to compare fragments.
Import workflow has been simplified
When importing a dataset, you can now cherry-pick the list of properties that will be displayed by default in SAR Slides. All properties will be imported by default, and this information can be edited later on at the SAR Slides level.
Endpoints can be (re)configured at the SAR Slides level
Previously, when importing a dataset, the information you entered was frozen and could not be changed. With this new release, you can now edit the list of endpoints displayed, and change the directionality and threshold information when working on a SAR Slide.
Qualifiers are automatically parsed
Qualifiers are often part of property values, typically for IC50 columns. Upon data upload, we automatically detect these and separate them from the actual value to avoid automatic typing issues. Qualifiers are stored next to the data and displayed in the SAR Slides.
Bug Fixes
- Dataset upload failure when some properties contain mixed data types (DSGN-304)
- Incorrect sketcher behavior when some cut arrows faced each other (DSGN-281)
- Browser freeze during large image download (DSGN-315)
- No visual feedback when selecting a dataset in integrated mode (DSGN-320)
- Incorrect redirection to home page when connecting to a specific path (DSGN-335)
- Dataset creation error due to data size limitation (DSGN-336)
Known Issues and limitations
- Issue: When creating a new SAR Slide from the dataset page, you may end up with a SAR Report containing other SAR Slides you may have previously created with another dataset, and you won't be able to remove them.
Workaround: When you created a SAR Slide from dataset 1, and want to create a new SAR Slide from dataset 2, don't create the SAR Slides from the dataset molecules page. Instead, go through the following path: "Home -> SAR Slides -> Create new SAR Slides".
- Issue: Symmetric scaffolds may lead to unexpected results.
Workaround: none for now, we are working on it.
- Issue: Racemate structures won't match enantiomers in compound-centric SAR Slides (MMPs).
Workaround: you can use R-Group Decomposition to get an equivalent SAR Analysis by drawing a single R-Group.