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What's New in PhysChem Suite™ Version 2024

Version 2024 of PhysChem Suite introduces dramatic enhancements in the prediction accuracy for pKa, logP, and logD, as well as related pH profile of aqueous solubility and ADME endpoints such as absorption, bioavailability, and blood-brain barrier penetration, as a result of thorough algorithm improvement paired with significant expansion of the training sets. Read below for details, and contact us for help upgrading your software.

  • Significant revisions and improvements to the pKa, logP, and logD algorithms and equations with particular focus on complex heterocycles and novel therapeutic modalities (PROTACs)
  • Further significant enhancements to the pKa Classic algorithm, building upon the previously released improvements, including the addition of more than 5000 experimental pKa values from diverse chemical space, including aromatic and aliphatic heterocycles
  • LogP GALAS training set of experimental values has been increased by 25% (~4750 new experimental logP values) after careful curation, reinterpretation, and verification of new data. This adds exciting accuracy improvements for the varied and diverse chemical classes.
  • Technical improvements to the logD algorithm, in addition to enhanced accuracy prediction as a result of improved logP and pKa predictors

ACD/Labs’ development team is eager to collaborate with organizations to improve predictions for novel compounds. Do you have accurately measured experimental values for the predictions we support? Contact us to discuss how we may work together.

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Read more about the full features of PhysChem Suite, or contact us for help upgrading your software.

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