ACD/LogD

What's New

Version 4.0 to 4.5

• New ability to train the system using pK_a training data (LogP only was in 4.0 version).

LogD Batch

• Inclusion of LogD Batch into one interface with LogP Batch and pK_a Batch allowing the option of their combined calculation (ACD/PhysChem Batch) - calculation of Solubility, K_OC, BCF are also available.
• New ability to trainthe system using pK_a training data (LogP only was in 4.0 version).
• Output of calculated data into table format.
• Ability to treat amides and aliphatic alcohols as nonionizable compounds. It allows calculation of complex peptides and sugars and increases speed of calculation for such classes of compounds).
• Ability to restrict time for calculation of one structure (program starts calculating next structure in specified time even if the calculation for current structure is not finished).
• Ability to save or remove backup copy of calculated SDF file.

Version 3.5 to 4.0

The aspect of LogD Suite that has been most extensively developed between release 3.5 and release 4.0 is connected to the smooth and consistent operation of the ACD/LogD algorithm within the ISIS/Base and ISIS/Host interface.

• Now you can select the pH values to be used as a range.
• You can specify whether ion-pair partitioning should or should not be assumed in the prediction.
• You can create, build & use a user database (UDB) to improve accuracy of logD predictions. You can also update and delete molecules from the UDB.
• The LogD Add-in permits you to update the UDB from the active DB, i.e., the ISIS/Base/Host DB itself.

Version 3.0 to 3.5

Now you can calculate logD using two different algorithms.

• First, with penetration of ion pairs to organic phase (simulation of physiologic conditions, with 0.15 M ionic strength).
• Second, without penetration of ion pairs to organic phase (simulation of zero ionic strength)

Now there is automatic sorting of logD values of compounds for any pH.

Now you can make your own database.

• create your own database (DB) of experimentally measured logP and logD (at any pH) values and experimental conditions
• access powerful tools to search by logP or logD values, MW, Formulae, Experimental Conditions, References user-defined fields
• import or export User DB in MDL's SDF file format
• merge different User DBs
• calculate different properties using other ACD/Labs algorithms and store results in your DB

Most significantly, now you can improve the accuracy of your predictions.

• use the database of logP or logD values experimentally measured in your own lab, or collected from the literature
• control which structures you want to use in the system training
• assign significance (high/low) to the data you use in training
• improve accuracy of logD prediction to ± 0.0 - 0.3 logD units
• improve accuracy of calculation for a whole class of compounds using only one experimental logP or logD value
• no limits on size of Training Database
• view the fragments generated from the user compounds, along with their additive logP increments
• view the fragments from the User DB which were used in the prediction
• improve accuracy of calculation of logP/logD related properties such as aqueous solubility, bioconcentration factor (BCF), and adsorption coefficient (K_OC)

ACD/LogP DB also provides a simple-to-use tool for calculating logP using your own database. System training provides you with new opportunities in logP predictions and improves the accuracy of calculation to ± 0.0 - 0.3 logP units. Now, logP values predicted on the basis of the User's System Training can be used for prediction of logD and other related properties by ACD/LogD Suite.