Current Computer - Aided Drug Design - Volume 6, Issue 1, 2010

Cysteine proteases are implicated in a variety of human physiological processes and also form an essential component of the life cycle of a number of pathogenic protozoa and viruses. The present review highlights the drug design approaches utilized to understand the mechanism of inhibition and discovery of inhibitors against protozoal cysteine protease, falcipain (a cysteine protease of P. falciparum which causes malaria), an Read More

In quantitative structure-activity relationship (QSAR) and quantitative structure-property relationship (QSPR), there is a considerable interest in support vector machine (SVM) and support vector regression (SVR) for data modeling. SVM and SVR have a high performance for classification and regression rates, but their chemical interpretations are not feasible. In this review, we present some promising approaches to visualize a Read More

This review summarizes the background and updated progress of pharmacophore based drug design and provides the fundamental approach strategies on both structure based and ligand based pharmacophore approaches. The different programs and methodologies enable the implementation of more accurate and sophisticated pharmacophore model generation and application in drug discovery. This review wil Read More

In recent years, there has been an explosion in the availability of publicly accessible chemical information, including chemical structures of small molecules, structure-derived properties and associated biological activities in a variety of assays. These data sources present us with a significant opportunity to develop and apply computational tools to extract and understand the underlying structureactivity relationships. Furtherm Read More

In addition to being responsible for the majority of absorption of dietary nitrogen, the mammalian proton-coupled di- and tripeptide transporter PepT1 is also recognised as a major route of drug delivery for several important classes of compound, including β- lactam antibiotics and angiotensin-converting enzyme inhibitors. Thus there is considerable interest in the PepT1 protein and especially its substrate binding sit Read More