ACD/LogP DB: What's New

ACD/LogP DB

Extended internal database (11,826 compounds). IUPAC names are added.
Possibility to recalculate LogP increments after training by LogD data using pK_a training information.

LogP Batch

LogP Batch is now included into one interface with pK_a Batch and LogD Batch with the possibility of their combined calculation (ACD/PhysChem Batch).
Output of calculated data into table format.
Ability to save or remove backup copy of calculated SDF file.

It is no exaggeration to say ACD/LogP DB has undergone a "quantum leap" since version 3.0. Now you can make your own database:

create your own database (DB) of experimentally measured logP values and experimental conditions
access powerful tools to search by LogP value, 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

And, of great significance to laboratories with related proprietary compounds, you can improve accuracy through system training:

use the database of logP 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 logP prediction to ± 0.0-0.3 logP units
improve accuracy of calculation for a whole class of compounds using only one experimental logP 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

As well, ACD/LogP DB has the following improvements:

This page was last updated 31 October 2007