Methods for in-silico screening of large databases of molecules increasingly complement and replace experimental techniques to discover novel compounds to combat diseases. As these techniques become more complex and computationally costly we are faced with an increasing problem to provide a community of life-science researchers with a convenient way to run complex high-throughput virtual screening (HTVS) calculations on distributed computing resources. To this end, we recently integrated the biophysics based drug screening methodology FlexScreen into a service applicable for large-scale parallel screening and reusable in the context of scientific workflows. Our implementation, based on Pipeline Pilot and SOAP provides an easy-to-use graphical user interface to construct complex workflows which are executed on distributed computing resources, thus accelerating the throughput by several orders of magnitude.
['Horacio Emilio Pérez Sánchez', 'Ivan Kondov', 'José M. García', 'Konstantin V. Klenin', 'Wolfgang Wenzel']
A pipeline pilot based SOAP implementation of FlexScreen for high-throughput virtual screening