The recent advances in theoretical approaches to problem solving made possible in part by the emergence of ever more powerful computer capabilities are being exploited by the many branches of the physical and biological sciences to gain new insights into how to apply theory to practice. This issue of Chemistry & Biodiversity contains a series of papers that were presented at a three-day symposium attended by American and European scientists whose research is dedicated to the application of computational methods to the design of new drug entities. The Virginia Tech-sponsored symposium was organized by Professor James Bohland, Senior Fellow, Biomedical and Public Health Sciences, and was held in the Spring of 2005 at Casa Maderni, Virginia Tech×s Center for European Studies and Architecture, Riva San Vitale, Switzerland.
The scientific presentations focused on the critical resources that are needed to pursue an integrated approach to the discovery and development of new drugs. Although disciplines ranging from organic chemistry to bioengineering to clinical medicine were represented, a common theme of the symposium was the application of modern computational methods as aides to help in the design of new drug entities, and to characterize the ligand interactions of drugs and other small organic molecules to biomacromolecular receptors. The following is a brief summary of the topics covered.
The program opened with a plenary lecture presented by Bernard Testa that set the theme of the entire symposium by providing an overview of computational methods utilized in SAR and ADMET studies. Kier and Hall expanded on this topic with a discussion of theoretical approaches to describe molecular structures in the context of predicting their ADMET properties. Mor et al. described how 3D QSAR studies can be used to define ligand-based design tools to generate novel drug candidates including melatonin receptor antagonists and inhibitors of the enzyme fatty acid amide hydrolase. In a similar vein, the rational design of radiation-sensitizing agents that target histone deacetylases for the treatment of various carcinomas was presented by Dritschilo et al. L¸pfert and Reichel provided a comprehensive treatment of an ongoing research program aimed at developing integrated, physicochemical/pharmacokineticbased whole animal models to predict the ADMET properties of potential drug candidates. Norde¬n et al. discussed how multivariate data analysis can be employed to resolve complex peptidomic data sets obtained from urine samples to help in the identification and selection of potential drug targets. A comparable multivariate approach was presented by Quong et al. for the identification of signatures from mass spectra in conjunction with genomic data for applications in disease diagnostics and proteomic profiling. The application of sophisticated molecular simulation techniques to characterize the interactions of small molecules with model cell membranes was the