资 源 简 介
High throughput docking (HTD) using high performance computing platforms is a multidisciplinary challenge.
To handle HTD data effectively and efficiently, we have developed a distributed virtual screening data
management system (DVSDMS) in which the data handling and the distribution of jobs are realized by the
open-source structured query language database software MySQL. The essential concept of DVSDMS is
the separation of the data management from the docking and ranking applications. DVSDMS can be used
to dock millions of molecules effectively, monitor the process in real time, analyze docking results promptly,
and process up to 108 poses by energy ranking techniques. In an HTD campaign to identify kinase inhibitors
a low cost Linux PC has allowed DVSDMS to efficiently assign the workload to more than 500 computing
clients. Notably, in a stress test of DVSDMS that emulated a large number of clients, about 60 molecules
per second were distributed to the clients for docking, which
