A Simple and Resource-efficient Setup for the Computer-aided Drug Design Laboratory

Loris Moretti, Luca Sartori

Research output: Contribution to journalArticle

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.

Original languageEnglish
Pages (from-to)489-494
Number of pages6
JournalMolecular Informatics
DOIs
Publication statusPublished - Oct 1 2016

Keywords

  • Beowulf cluster
  • Computational laboratory setup
  • Computer-aided Drug Design environment
  • GNU/Linux operating system
  • High-throughput computing
  • Molecular modelling

ASJC Scopus subject areas

  • Structural Biology
  • Molecular Medicine
  • Drug Discovery
  • Computer Science Applications
  • Organic Chemistry

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