pKa Archives - ACD/Labs

Computational Estimation of the Acidities of Pyrimidines and Related Compounds

Joel Michalski Jan 7, 2022

This article highlights the use of ACD/pKa to obtain computed pKa values for the pyrimidines and related heterocycles in this QSAR study; and also tests the software’s ability to estimate pKas for these compounds.

Lysis of membrane lipids promoted by small organic molecules: Reactivity depends on structure but not lipophilicity

Joel Michalski Feb 12, 2021

Transfer of Lipophilic Drugs From Nanoemulsions Into Lipid-Containing Alginate Microspheres

Joel Michalski Jan 28, 2021

>20 Years of Reliable pK_a Predictions from ACD/Labs

Sherry Myles Oct 14, 2020

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.

An Introduction to the Acid Dissociation Constant (pK_a)

Sherry Myles Jun 12, 2019

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.

The Importance of Training Predictors

Joel Michalski May 7, 2019

This application note discusses the importance of using the machine learning (model training) capabilities of predictive models to improve accuracy.

Chromatographic retention behaviour, modelling and optimization of a UHPLC-UV separation of the regioisomers of the Novel Psychoactive Substance (NPS) methoxphenidine (MXP)

Joel Michalski May 10, 2018

Software from ACD/Labs was used in the prediction of physical and chemical properties, and retention modelling and optimization.

Determination of acid dissociation constants (pKa) of cephalosporin antibiotics: Computational and experimental approaches

Joel Michalski Nov 18, 2016

Comparison of experimental and published pKa values for 88 cephalosporin antibiotics with ACD/pKa and other prediction software.

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