7 Jul 2026·C++, HPC, Molecular Docking +1

Integrating the Vinardo Scoring Function into muDock

C++ integration of the Vinardo scoring function into muDock, including atom typing, PDBQT topology, pair preprocessing, CPU scoring, and validation against smina.

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This project integrates Vinardo into the existing stage-based muDock pipeline. It covers the complete path from molecular representation and atom-pair preprocessing to the CPU scoring kernel, runtime pipeline selection, and validation against smina and CASF-2016.

The complete implementation is available in muDock PR #105.