A new logP prediction model, an enhanced pKa model, and a customizable report for quickly profiling individual compounds are just some of the highlights of ACD/Labs PhysChem Version 11.0
Advanced Chemistry Development, (ACD/Labs) announces the release of PhysChem version 11, which provides updated molecular property predictions for a broader variety of chemical classes through enhanced models; and offers a new customisable interface for instant interactive review of results.
This version includes a new logP prediction model based on experimental data from more than 25,000 compounds.
Substantial increase of the internal database (the training set) from version 10, with experimental data, has expanded and diversified chemical space coverage, particularly for compounds of pharmaceutical interest.
Enhancements to ACD/pKa DB come from the addition of over 2500 new compounds and experimental data into the training database, resulting in increased chemical space coverage and greater prediction accuracy.
Since the PhysChem product line is heavily integrated, improvements to the logP and pKa models augment the prediction quality of our whole range of predictive software products.
The most popular applications that predict pH profiles of the distribution coefficient (logD) and aqueous solubility use logP and pKa predictions in the background and will therefore be influenced by the new and enhanced models.
To further accommodate novel or proprietary chemistry, version 11 brings improvements to algorithm training capabilities to encourage more frequent use of in-house experimental data for improving prediction accuracy.
This will help computational chemists ensure that quality predictive models are available for the proprietary chemical classes their researchers might be exploring in the future.
Quick Report is a new customisable feature of the software that conveniently displays a snapshot of molecular property profiles, one compound at a time, making PhysChem software an ideal fit for the natural workflow of synthetic chemists.
This milestone release is the culmination of years of development work spearheaded by the ACD/Labs expert team and based on feedback from users.
