A method for the modeling and prediction of pharmacokinetic properties based on computed
molecular interaction fields and multivariate statistics has been investigated in different …

Crystal structure databases offer ample opportunities to derive small molecule conformation
preferences, but the derived knowledge is not systematically applied in drug discovery …

We have demonstrated a prototypical hybrid classical and quantum computational workflow
for the quantification of protein–ligand interactions. The workflow combines the density …

The term ‘pharmacological promiscuity’ describes the activity of a single compound against
multiple targets. When undesired, promiscuity is a major safety concern that needs to be …

An extensive fluorine scan of 1,3-oxazines revealed the power of fluorine(s) to lower the pK
a and thereby dramatically change the pharmacological profile of this class of BACE1 …

This review covers the developments in the fields of de novo ligand design and scaffold
hopping since 2006. De novo ligand design was introduced in 1991 as a purely structure-based …

The human glycine transporter 1 (GlyT1) regulates glycine-mediated neuronal excitation
and inhibition through the sodium- and chloride-dependent reuptake of glycine 1 , 2 – 3 . …

A series of amides bearing a variety of amidine head groups was investigated as BACE1
inhibitors with respect to inhibitory activity in a BACE1 enzyme as well as a cell-based assay. …

Various computational disciplines, such as cheminformatics, ADME modeling, virtual screening,
chemogenomics search strategies and classic structure-based design, should be seen …

A computer-based method was developed for rapid and automatic identification of potential “frequent
hitters”. These compounds show up as hits in many different biological assays …