In the era of big data in Chemistry, the need for automated tools for virtual screening is compelling. PrepFlow is a toolkit for chemical library preparation and management. Starting from a list of compounds in SMILES or 2D molecular format, PrepFlow outputs a set of 3D molecular structures ready for use in subsequent drug discovery projects. Our development stands out for the speed and robustness of execution, the efficient exploitation of HPC resources, and the implementation of an archiving strategy to save computer time, storage, and human intervention.
Reference: Sisquellas, M.; Cecchini, M., PrepFlow: A Toolkit for Chemical Library Preparation and Management for Virtual Screening. Molecular Informatics 2021, 40 (12), 2100139. https://doi.org/10.1002/minf.202100139 [full text]