Computational Estimation of the Acidities of Pyrimidines and Related Compounds
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.
The Importance of Training Predictors
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)
Software from ACD/Labs was used in the prediction of physical and chemical properties, and retention modelling and optimization.