VS Explorer - analysing large scale docking experiments

presentation · 15 years ago
by Marc Zimmermann, Martin Hofmann (Fraunhofer Institute for Algorithms and Scientific Computing)

Virtual screening and high-throughput screening are two major components of lead discovery within the pharmaceutical industry. There is an ongoing effort to deploy massive in silico screening (e.g. docking) on a GRID infrastructure using large libraries of compounds. The challenge posed to the medicinal and computational chemist is how to sift through the potentially large number of hits that can be generated by a (virtual) high-throughput screen in order to select interesting compounds for further follow-up. Hence, there is an increasing need for interpretation of large amounts of "noisy" data. Fortunately, the number of success stories showing that virtual screening helps in accelerating the rational drug design process is growing rapidly. There still remain significant challenges in the application of those approaches. Diverse tools running on different platforms having other data formats have to be integrated. The resulting large log-files with millions of entries have to be compared, sorted, merged and filtered before the results can be further analyzed by the project scientist.