MOLECULAR MODELLING

PhysChem 11

28 November 2007

ACD/Labs

Advanced Chemistry Development (ACD/Labs) has released the latest version of its PhysChem software. Version 11 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.

Version 11 contains a new logP prediction model based on experimental data from more than 25,000 compounds. A substantial increase of the internal training set for this model with real experimental data has expanded and diversified the coverage of the chemical space, particularly for compounds of pharmaceutical interest.

The PhysChem product line is heavily integrated, so the improvements to the logP and pKa models will improve the prediction quality of ACD/Labs’ whole range of predictive software products, including applications that predict pH profiles of the distribution coefficient (logD) and aqueous solubility.

The software now includes ACD/Quick Report - a new customisable feature that conveniently displays a snapshot of molecular property profiles, one compound at a time, allowing ACD/Labs PhysChem to fit in with the natural workflow of synthetic chemists.

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