Comparison of the Accuracy of Experimental and Predicted pKa Values of Basic and Acidic Compounds

Evaluation of pKaEstimation Methods on 211 Druglike Compounds

(2010) John Manchester et al.   Journal of Chemical Information and Modeling

Predicting pKa

(2009) Adam C. Lee et al.   Journal of Chemical Information and Modeling

Comparison of Nine Programs Predicting pKaValues of Pharmaceutical Substances

(2009) Chenzhong Liao et al.   Journal of Chemical Information and Modeling

Comparative Evaluation of in Silico pKaPrediction Tools on the Gold Standard Dataset

(2009) György T. Balogh et al.   Quantitative structure-activity relationships & combinatorial science

Calculating the Protonation States of Proteins and Small Molecules: Implications to Ligand-Receptor Interactions

(2008) Rooplekha Mitra et al.   Current Computer-Aided Drug Design

Generation of a Set of Simple, Interpretable ADMET Rules of Thumb

(2008) M. Paul Gleeson   JOURNAL OF MEDICINAL CHEMISTRY

Physico-chemical characterization of a novel group of dopamine D3/D2 receptor ligands, potential atypical antipsychotic agents

(2008) Katalin Deák et al.   JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS