Software Infrastructure for Computer-aided Drug Discovery and Development, a Practical Example with Guidelines

Loris Moretti, Luca Sartori

Research output: Contribution to journalArticle


In the field of Computer-Aided Drug Discovery and Development (CADDD) the proper software infrastructure is essential for everyday investigations. The creation of such an environment should be carefully planned and implemented with certain features in order to be productive and efficient. Here we describe a solution to integrate standard computational services into a functional unit that empowers modelling applications for drug discovery. This system allows users with various level of expertise to run in silico experiments automatically and without the burden of file formatting for different software, managing the actual computation, keeping track of the activities and graphical rendering of the structural outcomes. To showcase the potential of this approach, performances of five different docking programs on an Hiv-1 protease test set are presented.

Original languageEnglish
Pages (from-to)382-390
Number of pages9
JournalMolecular Informatics
Publication statusPublished - Sep 1 2016



  • computational infrastructure
  • Computer-Aided Drug Discovery and Development
  • docking
  • good CADDD practices
  • molecular modelling

ASJC Scopus subject areas

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

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