This is DUDEZ2022, benchmarking data for automated docking

Welcome to DUDEZ2022, a benchmark to test DOCK Blaster 2.0 It contains:

DUDEZ2022 contains property-matched decoys for 43 targets, including 2312 ligands and 69,994 decoys from 33,292 decoy scaffolds. It also contains 732,309 extrema decoys from 143,423 scaffolds and 1,145,472 Goldilocks molecules from 317,316 scaffolds.

DUDEZ2022 is provided by the Shoichet and Irwin Laboratories in the Department of Pharmaceutical Chemistry at the University of California, San Francisco (UCSF). To cite DUDE-Z, please cite Stein RM, Yang Y, Balius TE, O'Meara MJ, Lyu JK, Young J, Tang K, Shoichet BK and Irwin JJ, J Chem Inf Model, 2021, 61,, 2, 699-714. pubs.acs.org/doi/10.1021/acs.jcim.0c00598

We thank NIGMS for financial support (R01GM71896 to JJI and R35GM122481 to BKS). For correspondence about DUDE-Z, please write John Irwin chemistry 4 biology at gmail dot com.

DUDEZ2022 may be downloaded target-by-target, or all at once. You may also generate your own decoys.

DUDE-Z is a research tool designed for investigators working with molecular docking. We have tried to make DUDE-Z as useful, correct and easy-to-use as we know how. DUDE-Z is designed for 3D molecular screening methods such as docking and not for 2D methods such as molecular similarity based methods

Anticipating that problems will undoubtedly be found, we have set up a DUDE wiki page and a DUDE Facebook page to allow the community to share problems or observations. We will endeavor to put right any problems promptly, as best we can.

Last updated Sept 15, 2022

	Name	Last modified	Size	Description
	lsd/	2023-06-13 08:34	-
	dockopt_benchmark/	2023-10-01 21:42	-
	knight_et_al_2023/	2023-10-02 00:02	-
	targets/	2023-10-03 18:21	-