<i>WarpEngine</i>, a Flexible Platform for Distributed Computing Implemented in the VEGA Program and Specially Targeted for Virtual Screening Studies

作     者：Pedretti, Alessandro Mazzolari, Angelica Vistoli, Giulio 

作者机构：Univ Milan Dipartimento Sci Farmaceut Fac Farm Via Luigi Mangiagalli 25 I-20133 Milan Italy 

出 版 物：《JOURNAL OF CHEMICAL INFORMATION AND MODELING》 (J. Chem. Inf. Model.)

年 卷 期：2018年第58卷第6期

页      面：1154-1160页

核心收录：

学科分类：1007[医学-药学(可授医学、理学学位)] 07[理学] 0703[理学-化学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

主　　题：computer software PLANTS Manuscripts Platform Distributed computing cheminformatics Wide area networks Virtual plants VEGA 

摘      要：The manuscript describes WarpEngine, a novel platform implemented within the VEGA ZZ suite of software for performing distributed simulations both in local and wide area networks. Despite being tailored for structure-based virtual screening campaigns, WarpEngine possesses the required flexibility to carry out distributed calculations utilizing various pieces of software, which can be easily encapsulated within this platform without changing their source codes. WarpEngine takes advantages of all cheminformatics features implemented in the VEGA ZZ program as well as of its largely customizable scripting architecture thus allowing an efficient distribution of various time-demanding simulations. To offer an example of the WarpEngine potentials, the manuscript includes a set of virtual screening campaigns based on the ACE data set of the DUD-E collections using PLANTS as the docking application. Benchmarking analyses revealed a satisfactory linearity of the WarpEngine performances, the speed-up values being roughly equal to the number of utilized cores. Again, the computed scalability values emphasized that a vast majority (i.e., 90%) of the performed simulations benefit from the distributed platform presented here. WarpEngine can be freely downloaded along with the VEGA ZZ program at ***.