Progress towards Automated Kepler Scientific Workflows for Computer-aided Drug Discovery and Molecular Simulations

Abstract

We describe the development of automated workflows that support computed-aided drug discovery (CADD) and molecular dynamics (MD) simulations and are included as part of the National Biomedical Computation Resource (NBCR). The main workflow components include: file-management tasks, ligand force field parameterization, receptor-ligand molecular dynamics (MD) simulations, job submission, serial and parallel execution, and monitoring on relevant high-performance computing (HPC) resources, receptor structural clustering, virtual screening (VS), and statistical analyses of the VS results. The workflows aim to standardize simulation and analysis and promote best practices within the molecular simulation and CADD communities. Each component is developed as a stand-alone workflow, which should allow for easy integration into larger frameworks built suiting user needs, while remaining intuitive and easy to extend.