ChemFlow: Standardized Workflows for Computational Chemistry

Molecular simulations are routinely used for predictions of structure, function and dynamics. Several protocols perform each step, but they lack standardization and integration, requiring expert handling of setup and analysis, therefore, limiting the ability to evaluate rapidly and systematically conditions, parameters or compounds. Development of integrated workflows promote hypothesis driven research, limited by the computational resources. Here we present ChemFlow (www.chemflow.cc) an open-source infrastructure for computational chemistry workflow with a simplified interface to automate high-throughput processing. Protocols are traceable and reproducible following the ISO 17025 guidelines for assays. ChemFlow is containerized, modular, and implemented to efficiently profit from high performance computational resources. ChemFlow ships with protocols for common experiments and curated benchmarks to assess the performance of methods. Here we showcase an example workflow that allows preparing, running, and analyzing a virtual screening campaign with rescoring based on efficient binding free energy calculations.