In recent decades, in silico absorption, distribution, metabolism, excretion (ADME), and
toxicity (T) modelling as a tool for rational drug design has received considerable attention …

Preformulation measurements are used to estimate the fraction absorbed in vivo for orally
administered compounds and thereby allow an early evaluation of the need for enabling …

The acid-base dissociation constant (p K a) of a drug is a key physicochemical parameter
influencing many biopharmaceutical characteristics. While this has been well established …

One of the most important physicochemical properties of a molecule is p K a. It is known that
two parameters imperative in ADME profiling, solubility, and lipophilicity are governed by p K …

Abstract Evaluation of a multiplexed capillary electrophoresis (CE) method for pK a
measurements of organic compounds, including low solubility compounds, is presented …

The ability to estimate the acidity of C–H groups within organic molecules in non-aqueous
solvents is important in synthetic planning to correctly predict which protons will be …

One of the most important physicochemical properties of small molecules and
macromolecules are the dissociation constants for any weakly acidic or basic groups …

The use of ligand binding thermodynamics has been proposed as a potential success factor
to accelerate drug discovery. However, despite the intuitive appeal of optimizing binding …

The relentless need for the discovery and development of new agrochemicals continues as
a result of driving forces such as loss of existing products through the development of …

In a unique collaboration between a software company and a pharmaceutical company, we
were able to develop a new in silico p K a prediction tool with outstanding prediction quality …