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ACD/Labs Blog

Sherry Myles
ACD/Labs Percepta pKa predictions have been the industry standard for 25 years. The algorithm is continually improved. In this presentation, Kiril Lanevskij discusses collaborations with pharma and chemical companies that have helped enhance the algorithm. In particular, he shares the inclusion of data in the v2023 release which incorporated 3500 molecules, expanding the training set...

Sherry Myles
The prevalence of ionizable compounds in pharmaceuticals makes pKa an important physicochemical property to consider in drug discovery and development. In this presentation, Andrew Anderson highlights the need for accurate predictive models, particularly with the ever-increasing interest in incorporating generative AI models in pharmaceutical R&D and digital twin simulation of physical entities. Walk through the...

Sanji Bhal
Andrius Sazonovas, ACD/Labs Head of Development of Percepta, shares his hot takes from the annual PhysChem Forum meeting that brings together scientists from industry and academia to discuss physical chemistry, ADME and toxicity.

Sherry Myles
Matt Osborne from AstraZeneca provides an overview of sustainability goals for green laboratories and how software can be employed to meet them—focused on chromatographic method development. Matt highlights how they use physicochemical prediction and chromatographic simulation software to achieve optimized, robust, and rugged methods with greater efficiency and sustainability.

Sherry Myles
Version 2023 of the Classic pKa calculator in Percepta® includes a significantly expanded training set for improved prediction accuracy, broader chemical applicability, and algorithmic changes that deliver impressive speed enhancements to this industry-leading software. San Francisco, US (August 14, 2023)—26 years after the release of their first ionization predictor, ACD/Labs, an informatics company that develops...

Sanji Bhal
Why pKa Values are Relevant to Scientists in Pharma/BioTech Many of the small molecules under investigation in pharmaceutical and biopharmaceutical labs are susceptible to ionization. While the composition of positively charged molecules (cations), negatively charged molecules (anions), and molecules with groups that are both positively and negatively charged (zwitterions) differs by therapeutic area and drug...

Sherry Myles
This document provides an overview of the ACD/pKa Classic prediction model and a review of improvements in prediction accuracy including highlights of collaborative projects using proprietary customer data, with excellent results.

Sanji Bhal
There just doesn't seem to be enough hours in the day to get everything done. There are ways to gain time and be able to do more but they can be difficult to identify because until we’re exposed to them we carry on as we always have. If you are still doing any of the things discussed here, then there are ways you can gain hours in your day and even do your job better than you are right now!

Sherry Myles
pKa (the acid dissociation constant) describes the inherent property of a compound or ionizable functional group to lose H+ and generate hydronium ions (H3O+). pH measures the concentration of hydronium ions (H3O+) in aqueous solution. Read more about pKa.