Current Computer - Aided Drug Design - Volume 3, Issue 1, 2007

Protein toxins play key roles in many infectious diseases of humans which are caused by bacteria. In some cases the toxin alone is directly responsible for the majority of the symptoms of the disease (e.g. tetanus, anthrax, diphtheria). In others the toxin is one of an arsenal of virulence factors which allow the bacterium to cause disease. Antibiotics are currently the mainstay for the treatment of bacterial infections. How Read More

The intake of medicines in form of aerosols is becoming increasingly popular, especially in the treatment of different lung diseases and allergies. In addition, there is a great interest to utilize the inhalation pathway for systemic therapy. Hence, determination of the required local distribution of inhaled therapeutic aerosols within the respiratory system is a key issue of modern aerosol drug design. In general, deposition character Read More

The continued implementation of NMR-based approaches in hit-through-lead drug discovery in academic and corporate settings is founded upon NMR applications that assess structure activity relationships. A very recent application of NMR spectroscopy to these discovery initiatives involves fraganomics, in which NMR is used to iteratively “guide” the assembly of several weakly interacting fragments or small molecules throu Read More

Protein-protein interactions play a crucial role in numerous vital cell functions. However proteinprotein interactions are also responsible for pathological formation of protein aggregates, which determine the development of several diseases. The key role of protein-protein interactions for manifestation of numerous cell functions attracts much attention to protein complexes as perspective drug targets. So design or discov Read More

The dominant paradigm in drug discovery emphasizes techniques that generate large amounts of data. What was possible by simple inspection in the past, nowadays cannot be effectively achieved without the aid of informatics techniques. In this context substructural analysis techniques are increasing their role in the organization and management of information generated. Advances in the field of substructure analysis have Read More

Fragment based screening has become a valuable tool to complement traditional lead finding methods like high throughput screening in drug discovery. Fragments are low molecular mass compounds and are usually screened using high sensitivity biophysical methods which are suitable for the detection of weakly binding ligands. Because fragments have a low affinity, efficient methods to improve their affinity are required. Read More