S1. Malarial Kinase Inhibitor
Douglas Connect GmbH, Switzerland
Scientists Against Malaria (SAM) was formed with the goal of designing novel antimalarial drug candidates. The collaboration of 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.
We will discuss here how the virtual organisation approach was applied to collaborative drug discovery integrating experimental and computational design approaches to parasitic kinase inhibitor design. We will discuss the methods used, the predictions made, the challenges in the experimental screening, and the results obtained. We are currently expanding the community efforts in 2015 through incorporation of SAM case studies in the eCheminfo hands-on drug design workshops expanding them from their origination in Oxford to additional locations including India, Australia, Italy and North America.