Software Infrastructure for Computer‐aided Drug Discovery and Development, a Practical Example with Guidelines. Issue 8 (20th June 2016)

• Record Type: Journal Article
• Authors: Moretti, Loris; Sartori, Luca
• Is Part Of: Molecular informatics. Volume 35:Issue 8/9(2016)
• Page Start: 382
• Page End: 390
• Publication Date: 2016-06-20
• Subjects: Computer-Aided Drug Discovery and Development -- molecular modelling -- computational infrastructure -- docking -- good CADDD practices; Cheminformatics -- Periodicals; QSAR (Biochemistry) -- Periodicals; Structure-activity relationships (Biochemistry) -- Periodicals; Drugs -- Structure-activity relationships -- Periodicals; 615.19
• DOI: 10.1002/minf.201501037
• Languages: English
• ISSNs: 1868-1743

Abstract

Abstract: 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. Abstract :