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ACD/Labs Blog

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...

ACDLabs
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...

ACDLabs
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
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.

Sherry Myles
A recently published study comparing pKa prediction tools found ACD/pKa to be the best based on several criteria. Toronto, Canada (March 11, 2007)—Researchers at Pardubice University in the Czech Republic published a study in the December 2007 issue of Analytical and Bioanalytical Chemistry evaluating the accuracy and predictive power of four pKa prediction software tools...