Collaborative virtual organisation and infrastructure for drug discovery

A virtual organisation approach was applied to collaborative drug discovery integrating experimental and computational design approaches. Scientists Against Malaria was formed with the goal of designing novel antimalarial drug candidates. The collaboration of nine founding partners carried out computational and laboratory work that produced significant volumes of data and metadata, the interpretation for the analysis of which, as well as the related decision making, was challenging. During the first phase the partners developed this ‘green-field’ project from initiation through to target selection and modelling, computational screening, biological materials and assay preparation, culminating in the completion of initial experimental testing. A support infrastructure involving a semantic collaborative laboratory framework, interoperating with a cloud of web services through an ontology describing the virtual and experimental screening data, was designed and tested. ⺠A virtual organisation was formed to collaborate on anti-malarial drug discovery. ⺠The collaboration was progressed on modest budget from start to hits identification. ⺠A collaborative lab notebook integrated with distributed semantic web services supported the R&D. ⺠An event-driven semantic infrastructure supported consensus decisions on library compounds.