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ACD/Labs Blog

Sherry Myles
In this episode, ACD/Labs Senior Director of Technical and Scientific Services, Karim Kassam joins hosts Jesse and Bally to dive deeper into the importance of ionization. He gives us some insight into the tools available to help accurately predict pKa along with some hints and tips to help improve accuracy in predictions. Read more about...

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...

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...

Joel Michalski
Several organic molecules of low molecular weight (<150 Da) are demonstrated to have substantial membrane-lytic potential despite having a low predicted lipophilicity (logD < 1 at neutral pH). In aqueous liposome dispersions, 38 aromatic compounds were tested for their ability to either promote lipid hydrolysis or directly participate in chemical reactions with lipid molecules. Behaviors observed...

Joel Michalski
Knowledge about the release behavior and drug retention properties of colloidal carriers is of essential importance for quality control as well as to predict in vivo performance. When conducting release studies from such systems, the release media should preferentially contain lipophilic acceptor components in order to mimic physiological conditions. In this study, transfer from a...

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.

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.