Abstract Structure‐based ligand design in medicinal chemistry and crop protection relies on
the identification and quantification of weak noncovalent interactions and understanding the …

Virtual screening uses computer-based methods to discover new ligands on the basis of
biological structures. Although widely heralded in the 1970s and 1980s, the technique has …

It is now plausible to dock libraries of 10 million molecules against targets over several days
or weeks. When the molecules screened are commercially available, they may be rapidly …

As the structures of more and more proteins and nucleic acids become available, molecular
docking is increasingly considered for lead discovery. Recent studies consider the hit-rate …

The field of fragment-based drug discovery (FBDDa) has developed significantly over the
past 10 years and is now recognized as a tangible alternative to more traditional methods of …

Modified nucleotides in tRNA are critical components of the translation apparatus, but their
importance in the process of translational regulation had until recently been greatly …

DNA and RNA contain, next to the four canonical nucleobases, a number of modified
nucleosides that extend their chemical information content. RNA is particularly rich in …

Prediction of interaction energies between ligands and their receptors remains a major
challenge for structure-based inhibitor discovery. Much effort has been devoted to …

Whereas docking screens have emerged as the most practical way to use protein structure
for ligand discovery, an inconsistent track record raises questions about how well docking …

Fragment-based and de novo design strategies have been used in drug discovery for years.
The methodologies for these strategies are typically discussed separately, yet the …