ACD/LogD

What's New

Version 5.0 to 6.0

ACD/LogD as the integral part of ACD/LogD Suite and ACD/LogD Sol Suite now includes some new enhanced features and options as compared to the previous version:

• Expanded internal ACD/pK_a database: almost DOUBLED in size due to the addition of data provided by BioByte Corp. Now the database contains 15,932 compounds, as compared to 8,882 compounds in version 5.0.
• Enlarged internal ACD/LogP database: now contains 18,412 compounds due to the addition of the BioByte Star List.
• Enhanced accuracy of prediction: since pK_a and logP calculation algorithms are the underlying tools for logD and solubility calculation, recent improvements in pK_a and logP algorithms resulted in better accuracy of prediction not only for these parameters, but also for logD and solubility.
• Enhanced capabilities for training the algorithms with experimental data: pK_a and logP prediction engines (ACD/pK_a DB and ACD/LogP DB) can now be simultaneously trained with multiple databases to improve the accuracy of calculations for user's datasets and to reduce training time.
• Advanced training with LogPUser.clc. This file can be created with ACD/LogP Accuracy Extender and contains new structure increments that do not exist in ACD/Labs internal database, it can be used to improve the accuracy of logP/logD and thus solubility prediction.
• System training with logP user fragments file (.LUF) can also shorten training time.
• The databases in ACD/pK_a DB, LogP DB, and Solubility DB can now be viewed in table format.
• Similarity Search: in addition to the existing structure and substructure searches, you can now search either internal or user database(s) to retrieve compounds with similar chemical structures.
• SDfile import/export options can be customized.
• Integration with ACD/SpecManager (CHROM module): experimental chromatographic data can be transferred to an user database of ACD/LogP DB, transforming retention times into logP/logD values.
• Both internal and user databases can be viewed in a screen form of your own design.
• Relative concentration of existing ionic forms in the solution as a function of pH can be viewed in the Results window of ACD/LogD.
• Molecular polar surface area (PSA) can now be calculated with ACD/LogP DB.

Version 4.5 to 5.0

• Improved LogP prediction algorithm - See description for ACD/LogP DB improvements.
• Improved pK_a prediction algorithm - See description for ACD/pK_a DB improvements.
• Improved Solubility prediction algorithm - See description for ACD/Solubility DB improvements.
• Options for System Training in ACD/LogD are now presented in an all-in-one interface. It is not necessary to have the user-defined training databases opened, in order to use them in the calculation.