O. Shinde

SilicoXplore: An integrated cloud platform coupling machine learning with physics-based modelling for end-to-end drug discovery, applied to the computational prioritisation of putative New Delhi metallo-β-lactamase-1 binders.

Modern drug discovery joins machine learning with physics-based simulation, but building such a pipeline needs Linux administration, dependency management, format conversion and scripting, which keeps out many of the chemists and biologists who ask the questions. We describe SilicoXplore, a cloud-hosted platform of 31...