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Journal of Medicinal Chemistry· 2012Q1

Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking

Michael M. Mysinger, Michael Carchia, John J. Irwin, Brian K. Shoichet

Short summary

The Directory of Useful Decoys, Enhanced (DUD-E) offers an improved benchmarking set for molecular docking, featuring 102 diverse protein targets and 22,886 clustered ligands from ChEMBL, each with 50 property-matched decoys from ZINC.

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Field: Computational Theory and Mathematics

Computational Theory and MathematicsComputer Science