High-performance virtual screening in a BOINC-based enterprise desktop grid

Abstract

In the paper we present the experience of developing and using an Enterprise Desktop Grid infrastructure based on BOINC software platform and designed for virtual screening using open-source software and open databases of chemical compounds models. According to the idea of Enterprise Desktop Grid, a virtual single computational network integrates non-specialized computers within an organization or group of users that are directly interested in solving an applied problem. We describe and evaluate the performance of the infrastructure created withing a joint research project between the L¨ubeck Institute of Experimental Dermatology (former Clinic of dermatology, allergology and venerology) of the University of L¨ubeck and the Institute of Applied Mathematical Research of the Karelian Research Centre of the Russian Academy of Sciences. We summarize the project and briefly overview the results of the virtual screening.