ChemFlow_py: a flexible toolkit for docking and rescoring
Luca Monari,
Katia Galentino,
Marco Cecchini
Abstract:The design of accurate virtual screening tools is an open challenge in drug discovery. Several structurebased methods have been developed at different levels of approximation. Among them, molecular docking is an established technique with high e ciency, but typically low accuracy. Moreover, docking performances are known to be target-dependent, which makes the choice of docking program and corresponding scoring function critical when approaching a new protein target. To compare the performances of different do… Show more
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