ACD/LogP DB
What's New
Among the key new features of ACD/LogP DB presented below, are:
- A model for logP prediction
- ACD/Quick Report
New Model for LogP Prediction
A generation model for prediction of logP is introduced which combines data for ~12,000 compounds from ACD/Labs' internal training set with new experimental data from >13,000 pharmaceutical lead compounds. All internal fragments and incremental values were recreated using the new combined dataset to provide improved predictions for compounds of pharmaceutical interest, without sacrificing quality of prediction for non-pharmaceuticals. Changes to the logP model also impact logD and solubility modules due to the inclusion of logP in these models.
NOTE: Both version 10 and 11 models for logP will be available for use in training and prediction.
ACD/Quick Report
A PhysChem interface has been developed for version 11 that offers a snapshot of the molecular property profile of individual molecules through customizable, color-coded histograms. Quick Report includes all descriptors available to the user from any ACD/Labs commercial PhysChem product.
Changes to training:
- The availability of both version 10 and 11 models for training, to ease the transition to the new logP model
- The ability to use multiple accuracy extender training files enabling users to combine and extend training across projects, and extend the applicability of training in different modules
- Support for import of SMILES into PhysChem Accuracy Extender
Other improvements to ACD/LogP DB include:
- Push data directly from Table View to Microsoft Excel at the click of a button
- Addition of 8 descriptors to the PhysChem History which depict the molecular composition of molecules
- Automatically remove explicit hydrogen atoms from structures on import of a file
- Search specific text in both user data and/or notes in database records
Download a PDF copy of the expanded details on What's New with ACD/LogP DB, or contact your Account Manager or Distributor.
Among the key new features of ACD/LogP DB presented below, are:
- Greatly improved database handling.
- Interface improvements in ACD/LogP Accuracy Extender module.
New database interface and structure
To eliminate the need for users to switch between different databases of physicochemical properties, a single unified database is introduced in version 9.0. The new pooled database enhances software training capabilities and simplifies data handling in multi-product installations such as ACD/LogD Suite. The new database interface also offers:
- New training management options.
- Further integration between different ACD/PhysChem desktop programs.
- Augmented template reporting.
- Visualization with graphs.
- Ability to calculate user-defined properties from user's own computational tool and add these to the database.
- Addition of formulas and scripts to the data fields that can be used to determine user-defined values, and control records for data presence and quality.
New capabilities and features of ACD/PhysChem Accuracy Extender, LogP module, (previously ACD/LogP Accuracy Extender):
- Interface change: a more convenient interface for the Results window was added, specifically to preserve regression calculations made in the Wizard interface.
- Improved speed of regression calculation: speed of regression calculation is now up to 10 times faster.
- Improved speed of regression re-calculation.
- Ability to add formulas and script to the user data fields.
Changes to ACD/LogP DB, version 8.0, include added Assisted Multi-Generation (AMG) capability, calculation of Freely Rotatable Bonds (FRB), and numerous enhancements to the interface, searching, and reporting features.
Accuracy of logP predictions is improving year after year. Recent tests indicate that 8.0 predictions are within 0.25 log units from the experimentally measured values for 71% of >12,300 compounds tested, with 97% of the test set having a prediction error less than one log unit. View logP graph.
New AMG capability: multiple properties, multiple compounds, on the desktop:
- For small libraries and other data sets with fewer than 999 structures, you can now import and process SDfiles using the standalone desktop ACD/LogP DB package. Calculated properties can be exported back to the SDfile, with all of the original SDfile data intact, or reported in accordance with the customizable ACD/ChemSketch templates. You can also review all of the calculation protocols one-by-one through the usual desktop ACD/Labs interface. Essential for library design.
- For customers who have several ACD/PhysChem modules, it is now possible to calculate all properties for that compound at once, view them on the screen (History Window), and export them to an SDfile.
Support of quaternary ammonium salts.
Calculation of Freely Rotatable Bonds (FRB) is added to the ACD/LogP DB list of predicted properties.
Augmented database search options:
- View and save all search operations and list manipulations performed on the currently open database. Store these search history macros as buttons on the Top toolbar for quick repetitive execution.
- Perform case-sensitive text searches through User Notes and User Fields.
- Search by Screen Form by either creating a search query on the screen, or using the current record as your search query.
Additional programming options for your database:
- With the newly implemented Add-on Organizer, use customized Add-ons to resolve specific challenges in your work, for example, remove the counter-ions from salts drawn with a covalent bond or in ionic form to unify input for the predictions.
Customized reports can either be generated from your single result (Results window), or use the database custom-designed Screen Form as a template (History window). You can also report all calculated properties at once from the new History Window. Print or save as ACD/ChemSketch or Adobe PDF files.
Changes to ACD/LogP Accuracy Extender include enhanced SDfile import, and further interface optimization to create a user-friendly tool for improving logP prediction accuracy for novel chemical classes. Software will even assist you by automatically selecting the minimal dataset of your compounds to achieve best accuracy improvement. New step-by-step wizard makes novice work easier.
Consistent with our commitment to continually update and improve our software products according to our user's needs and requirements, we introduced a number of new features to version 7.0 of ACD/LogP DB.
A new component is added to ACD/LogP DB: ACD/LogP Accuracy Extender. This advanced training capability makes ACD/Labs' LogP product unsurpassed in both quality and versatility. ACD/LogP Accuracy Extender helps users take full advantage of their own data by extracting fragments and interaction increments from their structures and training the ACD/LogP software with the available experimental data.
Furthermore, the new version of ACD/LogP DB allows you to:
- Check and choose Tautomeric forms. Prior to prediction, the user can check the existence of tautomeric forms, and choose which structure to use for prediction. The option can be switched OFF and ON.
- Report your calculations:
- Send a History file or User Database record by e-mail from the toolbar menu.
- Make reports at a click of a button. Select the data to send to the report, and use the ACD/ChemSketch reporting tools to create a finished document.
Numerous helpful features are added to help create and manage User Databases:
- Avoid mistakes when entering new data into a User Database. You may choose to display a warning if the difference between the entered value and the calculated value is greater than a pre-determined variation set by the user.
- Compare databases, merge them, or find common intersecting records in the User Databases. Track the success of the merging operation with the Merge Information log.
- Search by multiple User Data fields simultaneously. Boolean logic operators such as 'AND' and 'OR', or their combination, allow users to perform advanced searches.
- Highlight the searched substructure. Visually identify the fragments of the molecule that were requested in the original query. Choose the color of display and switch the option on and off.
- Search the database for ALL tautomeric forms. The software checks if the structure is available in different tautomeric forms and suggests the search options.
- Enhanced SDfile import/export. Allows user to preview the field names in an SDfile during import to allow mapping to existing fields in the database.
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