ACD/Structure Design Suite
What's New
Version 10.0 to 11.0
Among the key new features of ACD/Structure Design Suite presented below, are:
- ACD/Quick Report
- Expansion of the structure generation functionality
- A model for prediction of logP
- Enhancements to the pKa prediction model
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 Structure Design Suite/Structure Designer.
Expansion of Structure Generation Functionality
Enumeration of up to 999 structures is possible with multiple points of substitution and/or with replacement of an internal fragment such as a ring. The full physicochemical profile of these generated structures can be calculated to help in evaluation.
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. Changes to the logP model impact logD and solubility predictions since it is incorporated in these models.
NOTE: Both version 10 and 11 models for logD will be available for use in training and prediction.
Enhancements to pKa Prediction Model
Version 11 is further improved due to enhancements to the pKa model which helps describe the pH dependence of both logD and solubility. The enhanced pKa model boasts the addition of >2,000 pharmaceutical lead compounds to the internal database, and over 600 new and revised Hammett equations.
Other improvements to ACD/Structure Design Suite include:
- Improved representation of generated structures through consistent molecular orientation and custom coloration
- Ability to restrict substituent types, and limit the molecular weight of analogs within the optimization workflow
- Push data directly from Table View to Microsoft Excel at the click of a button
- Addition of 8 descriptors that depict molecular composition in the fragment database and PhysChem History
- Enhancements to training
Download a PDF copy of the expanded details on What's New with ACD/Structure Design Suite, or contact your Account Manager or Distributor.
Version 9.0 to 10.0
Enhancements and new features:
Facility to use the Database window to directly view SDfiles
You can now use the database window to open, search (by structure, substructure, or user data), view (in tile/table mode or by single record), and print SDfiles.
Ease of use enhancements
- Facile navigation to previously used files-from the at-a-glance list of previously opened files, review documents opened yesterday or a year ago.
- Ability to print multiple record reports-from the history window you can print reports, based on your custom template, for multiple records.
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