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Software Infrastructure for Computer‐aided Drug Discovery and Development, a Practical Example with Guidelines
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.201501037
Subject(s) - computer science , disk formatting , software , drug discovery , software engineering , rendering (computer graphics) , field (mathematics) , data science , operating system , bioinformatics , artificial intelligence , mathematics , pure mathematics , biology
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.