Docking and Virtual Screening Using Distributed Grid Technology
Alfonso T. García‐Sosa, Sulev Sild, Uko Maran · QSAR & Combinatorial Science · 2009
Abstract Distributed grid technologies are gradually realizing their potential to provide innovative infrastructures for complex scientific and industrial applications in the field of computational chemistry and related application areas. The current paper gives examples of distributed solutions for docking and virtual screening applications in moving the computational paradigms towards collaborative research and grid computing environments. The Chemomentum collaborative computing environment including both hardware and software infrastructure is described. Examples of applications are given i) for docking and virtual screening on multiprotein and multilibrary cases for H5N1 avian influenza and HIV‐1 viruses; and ii) QSAR model building related to HIV‐1 protease activity and aquatic toxicity.