High throughput docking for library design and library prioritization

By David J. Diller, Kenneth M. Merz Jr.. Proteins: Structure, Function, and Bioinformatics, 2001

310 citations recorded by the source corpus.

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Protein-ligand docking in the new millennium--a retrospective of 10 years in the field. (2013, background): “Historically, most of these comparisons have been made in terms of their ability to reproduce the X-ray pose of selected ligands [8, 18, 21, 32-50], their capability to predict binding free energies from the best-scored pose [16, 21, 24, 27, 28, 35, 51-56], or their ability to identify known binders”
Molecular Docking: Shifting Paradigms in Drug Discovery (2019, methodology): “Similarly, the ACTP [123] web server enables the screening of a ligand by using the Libdock docking protocol [154].”
Molecular docking: a powerful approach for structure-based drug discovery. (2011, methodology): “Matching algorithms for ligand docking are available in DOCK [10], FLOG [46], LibDock [47] and SANDOCK [48] programs.”
A guide to drug discovery: Designing screens: how to make your hits a hit (2003, background): “When protein crystal structures or homology models are available, a screening library can be designed from a structure-based perspectiv”