How does CompChem work with Mobius?
The Computational Chemist works with the project team to select the individual computational tools and models that are best suited to the specific project. For each computational element, the Computational Chemist can advise on the appropriate settings for the range of possible returned values and how Mobius should interpret them. As the Computational Chemist develops newer versions of models and tools over the course of a project, these newer versions are automatically taken up by Mobius with no interruption to the search. As Mobius explores the relevant structure space, it is generating significant amounts of data in relation to the predicted performance of structures. By using Mobius on his own account – or by analyzing the data generated by others – the Computational chemist can also leverage his intuition and experience by identifying various structural components that appear to be driving performance and feed these insights back into the search process.
