Small-molecule drug discovery can be viewed as a challenging multidimensional problem in
which various characteristics of compounds—including efficacy, pharmacokinetics and …

Matched molecular pair analysis (MMPA) is a tool to extract knowledge of medicinal
chemistry from existing experimental data, and it relates changes in activities or properties to …

Deep generative models have shown the ability to devise both valid and novel chemistry,
which could significantly accelerate the identification of bioactive compounds. Many current …

Ligand efficiency is a widely used design parameter in drug discovery. It is calculated by
scaling affinity by molecular size and has a nontrivial dependency on the concentration unit …

Molecular matched pair (MMP) analysis has been used for more than 40 years within
molecular design and is still an important tool to analyse potency data and other compound …

The first large scale analysis of in vitro absorption, distribution, metabolism, excretion, and
toxicity (ADMET) data shared across multiple major pharma has been performed. Using …

The potential of designing irreversible alkyne-based inhibitors of cysteine cathepsins by
isoelectronic replacement in reversibly acting potent peptide nitriles was explored. The …

Matched molecular pairs (MMPs) are nowadays a commonly applied concept in drug
design. They are used in many computational tools for structure–activity relationship …

The distributions of physicochemical property values, like the octanol–water partition
coefficient, are routinely calculated to describe and compare virtual chemical libraries …

Large databases of biologically relevant molecules, such as ChEMBL, SureChEMBL, or
compound collections of pharmaceutical or agrochemical companies, are invaluable …