Advances in molecular biology have had a dramatic impact on the drug discovery process.
1, 2 The ability to produce recombinant proteins of biological significance has greatly …

Serine hydrolases perform crucial roles in many biological processes, and several of these
enzymes are targets of approved drugs for indications such as type 2 diabetes, Alzheimer's …

This paper describes the development of a simple empirical scoringfunction designed to
estimate the free energy of binding for aprotein–ligand complex when the 3D structure of the …

A new simple empirical function has been developed that estimates the free energy of
binding for a given protein-ligand complex of known 3D structure. The function takes into …

The clinical syndromes of thromboembolism are evoked by an excessive stimulation of the
coagulation cascade. In this context, the serine protease thrombin plays a key role …

A dataset of 82 protein–ligand complexes of known 3D structure and binding constant K i
was analysed to elucidate the important factors that determine the strength of protein–ligand …

Several different functions have been put forward for evaluating the energetics of ligand
binding to proteins. Those employed in the DOCK, GOLD and FlexX docking programs have …

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 action of thrombin is central to the processes of thrombosis and haemostasis (1).
Thrombin exhibits both enzymatic and hormone-like properties, that can be both pro-and …

This review describes the clinical status (based on available information) of experimental
drugs that inhibit enzymes called proteases, or more precisely a sub-class of proteases …