With the advent of structural biology in the drug discovery process, medicinal chemists
gained the opportunity to use detailed structural information in order to progress screening …

Molecular recognition in biological systems relies on the existence of specific attractive
interactions between two partner molecules. Structure-based drug design seeks to identify …

Citations in CAS SciFinder to the rule-of-five (RO5) publication will exceed 1000 by year-end
2004. Trends in the RO5 literature explosion that can be discerned are the further definitions …

The electronic Ligand Builder and Optimization Workbench (eLBOW) is a program module
of the PHENIX suite of computational crystallographic software. It is designed to be a flexible …

The small-molecule topology generator PRODRG is described, which takes input from
existing coordinates or various two-dimensional formats and automatically generates …

Although traditionally natural products have played an important role in drug discovery, in
the past few years most Big Pharma companies have either terminated or considerably …

Forces to reckon with: Supramolecular complexes, such as the one shown, are normally
based on a combination of different interactions such as ion pairing, hydrogen bonds, and …

Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address
chemical phenomena in complex molecular environments. Whereas this modeling approach …

The affinities of hosts—ranging from small synthetic cavitands to large proteins—for organic
molecules are well documented. The average association constants for the binding of …

Covering: 31st December 2004Natural product and natural product-derived compounds that
are being evaluated in clinical trials or in registration (current 31 December 2004) have …