Molecular Informatics – From Models to Molecules and Systems

✍ Scribed by Knut Baumann; Gerhard F. Ecker; Jordi Mestres; Gisbert Schneider

• Book ID: 102514776
• Publisher: Wiley (John Wiley & Sons)
• Year: 2010
• Tongue: English
• Weight: 191 KB
• Volume: 29
• Category: Article
• ISSN: 1868-1743
• DOI: 10.1002/minf.201000271

✦ Synopsis

The use of information technology is indispensable in drug discovery and development. No drug is developed without significant support by computational techniques. These include mining of genomes of pathogenic organisms for potential targets, prediction of the structure and function of target macromolecules, ligand-and target-based in silico screening for first hits, compound library shaping, design and optimization of lead compounds, prediction of ADMET properties and off-pharmacologies, up to selectivity profiling. The ultimate goal definitely would be to map the whole chemical space onto the biological space considering that the latter is dynamic and organized in systems and pathways. Mining and connecting the incredible amount of information already present in molecular databases is another major challenge.