The role of computational chemistry in translating genomic information into bioactive small molecules (abstract only)

摘要

Although genomic information provides many potential targets for drug discovery, the challenge is to convert this information into drugs that cure human disease. Workers in computer assisted molecular design and chemometrics have developed a number of techniques to aid this process. Examples include selecting diverse compounds for high throughput screening, designing universal or targeted combinatorial libraries, and using a variety of computational techniques to forecast binding affinitiy and bioavailability of compounds. This lecture will summarize recent advances in these areas.