MATHEMATICS, SIMULATION AND MODELLING
27 January 2014
Optibrium, a developer of software for drug discovery, has announced the release of a new version of its StarDrop software platform.
The latest release introduces MPO Explorer which provides new methods to guide ‘strategic’ decisions in research programmes, by helping to identify the key properties and selection criteria with which to select compounds with a high chance of success. The new module, alongside data visualisation enhancements, further extends StarDrop’s capabilities to reduce the time and cost to deliver high quality drug candidates.
MPO Explorer introduces methods that guide the development and validation of multi-parameter scoring profiles, tailored to a discovery project’s specific objectives. The resulting scoring profiles can be applied with StarDrop’s Probabilistic Scoring approach for multi-parameter optimisation (MPO), to target novel compounds with a high chance of success. The most important property criteria are also highlighted, focussing experimental resources to generate the key data with which to identify successful compounds.
To promote objective decision making, the new module also tests if a specific property criteria in a scoring profile may be artificially distorting the selection of compounds to pursue. If a small change in a criterion would lead to a different decision, this can highlight new avenues for exploration and avoid missed opportunities.
These new capabilities are supported by further enhancements to the core StarDrop application, including new data visualisation features such as 3D scatter and chemical space plots. In addition, StarDrop’s R-group analysis tool has been extended to perform matched pair analysis, providing insight into the key substitutions in a chemical series that have a significant impact on a compound’s properties.