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A Simple and Resource‐efficient Setup for the Computer‐aided Drug Design Laboratory
Author(s) -
Moretti Loris,
Sartori Luca
Publication year - 2016
Publication title -
molecular informatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.481
H-Index - 68
eISSN - 1868-1751
pISSN - 1868-1743
DOI - 10.1002/minf.201600025
Subject(s) - computer science , computer aided , realization (probability) , simple (philosophy) , computer aided design , resource (disambiguation) , robustness (evolution) , software engineering , systems engineering , engineering , operating system , programming language , computer network , philosophy , statistics , biochemistry , chemistry , mathematics , epistemology , gene
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.