Current Computer - Aided Drug Design - Volume 1, Issue 4, 2005

With recent estimates of drug development costs on the order of $800 million and increased pressure to reduce consumer drug costs, it is not surprising that the pharmaceutical industry is keenly interested in reducing the overall expense associated with drug development. An analysis of the reasons for attrition during the drug development process found that over half of all failures can be attributed to problems with hum Read More

The central nervous system (CNS) is endowed with very efficient protection mechanisms. However, the same mechanisms that protect it, sometimes can be an enemy for therapeutic applications. In this way, many antipsychotic drugs used, are ineffective in the treatment of cerebral diseases such as schizophrenia. Many typical and atypical neuroleptics are very efficient against the positive symptoms, but not against t Read More

The models available in the literature for the in silico prediction of ADME (absorption, distribution, metabolism, excretion) properties, as well as the data sets used to derive them, are reviewed. Special emphasis is given to describe the latest and most complete models, with the largest and most diverse data sets. Models for human intestinal absorption, oral bioavailability, plasma protein binding, blood-brain barrier permeation, P Read More

Perhaps the most exciting sub-discipline within Bioinformatics is the application of informatic methods to immunology. Immunoinformatics, which combines informatics with computational chemistry, is facilitating important change within immunology. As it frees itself from the empirical straight jacket that has characterised its development, immunoinformatics is helping immunology to engage fully with the dynamic post-genomi Read More

Type 1 collagen is the primary protein in extracellular matrix of major tissues. Ligand binding to type 1 collagen is therefore an important problem of interest in areas such as adhesive bonding to tissues, mineralization of collagen scaffolds etc. The triple helical structure of collagen molecule, and the selfassembly of these molecules into fibrils as well as the role of water in its conformational state present interesting challenges Read More

Computational ligand docking and screening is widely employed throughout the pharmaceutical industry to speed up the drug discovery process and identify drug candidates from very large pools of virtual compound libraries. When a ligand interacts with a receptor a number of structural changes within the ligand binding site might occur. It is therefore critical for these methods to accurately predict, or otherwise take into Read More