title: A Simple and Resource-efficient Setup for the Computer-aided Drug Design Laboratory.
abstract: Undertaking modelling investigations for Computer-Aided Drug Design (CADD) requires a proper environment. In principle, this could be done on a single computer, but the reality of a drug discovery program requires robustness and high-throughput computing (HTC) to efficiently support the research. Therefore, a more capable alternative is needed but its implementation has no widespread solution. Here, the realization of such a computing facility is discussed, from general layout to technical details all aspects are covered.
authors.affiliation: Drug Discovery Program, Department of Experimental Oncology, European Institute of Oncology, Via Adamello 16, 20139, Milan, Italy. loris.moretti.dc@gmail.com.|Nuevolution A/S, Rønnegade 8, DK-2100, Copenhagen, Denmark. loris.moretti.dc@gmail.com.
authors.forename: Loris
authors.initials: L
authors.lastname: Moretti
authors.affiliation: Drug Discovery Program, Department of Experimental Oncology, European Institute of Oncology, Via Adamello 16, 20139, Milan, Italy.|Experimental Therapeutics Unit, IFOM -, The FIRC institute of Molecular Oncology, Via Adamello 16, 20139, Milan, Italy.
authors.forename: Luca
authors.initials: L
authors.lastname: Sartori
mesh_terms: D019295:Computational Biology / Q000379:methods; D003195:Computer Communication Networks; D003198:Computer Simulation; D017076:Computer-Aided Design; D016208:Databases, Factual; D015195:Drug Design; D006801:Humans; D007753:Laboratories; D008958:Models, Molecular; D012984:Software
keywords: Beowulf cluster; Computational laboratory setup; Computer-aided Drug Design environment; GNU/Linux operating system; High-throughput computing; Molecular modelling