The goal of scaffold hopping is to replace the chemical core structure by a novel chemical
motif while keeping the biological activity of the molecule. As pharmacophores define …

It is not uncommon in drug discovery that the core fragment, typically called scaffold, of a
molecule with an interesting biological activity cannot be developed further because of …

This book guides medicinal chemists in how to implement early ADMET testing in their
workflow in order to improve both the speed and efficiency of their efforts. Although many …

The design of efficient computational tools for structure-guided ligand design is essential for
the drug discovery process. We hereby present FragRep, a new web server for structure …

A technique known as intensity filtering is introduced to select valence-like virtual orbitals for
calculating the local electron affinity, EA L. Intensity filtering allows EA L to be calculated …

Understanding which chemical modifications can be made to known ligands is a key aspect
of structure-based drug design and one that was pioneered by the software GRID. We …

This work describes a data driven method for scaffold hopping by fragment replacement. A
search database of scaffolds is created by cutting bonds of existing compounds in a …

Often considered the workhorse of the cellular machinery, proteins are responsible for
functions ranging from molecular motors to signaling. The broad recognition of their …

The thermodynamics of base pairing is of fundamental importance. Fluorinated base
analogs are valuable tools for investigating pairing interactions. To understand the influence …

Molecular modeling of unbound tricyclic guanine scaffolds indicated that they can serve as
effective bioisosteric replacements of xanthines. This notion was further confirmed by a …