Structure-based design has emerged as a new tool in medicinal chemistry. A prerequisite for
this new approach is an understanding of the principles of molecular recognition in protein …

The development of small-molecule inhibitors or stabilizers of selected protein–protein
interactions (PPIs) of interest holds considerable promise for the development of research …

Protein-specific detection or imaging is important in medical diagnosis to detect protein
biomarkers, as well as in biology to investigate cellular processes. Small-molecule …

We present a computational procedure aimed at understanding enzyme selectivity and
guiding the design of drugs with respect to selectivity. It starts from a set of 3D structures of …

The binding of a series of low molecular weight ligands towards trypsin and thrombin has
been studied by isothermal titration calorimetry and protein crystallography. In a series of …

Nuclear spin hyperpolarization through signal amplification by reversible exchange
(SABRE), the non-hydrogenative version of para-hydrogen induced polarization, is …

A new interaction fingerprint (IF) called APIF (atom-pairs-based interaction fingerprint) has
been developed for postprocessing protein− ligand docking results. Unlike other existing …

A collection of reference molecules for ligand‐based library design was compiled from the
recent scientific literature. Selected properties of this set of 4,236 drugs and drug candidates …

The discovery of protein ligands, capable of forming a reversible covalent bond with amino
acid residues on a protein target of interest, may represent a general strategy for the …

The binding of a series of p-alkylbenzamidinium chloride inhibitors to the serine proteinase
trypsin over a range of temperatures has been studied using isothermal titration (micro) …