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Cell signaling / Chemical bonding / Membrane biology / Signal transduction / Intracellular receptors / Docking / Decoy / Ligand / Receptor / Biology / Chemistry / Cell biology


Article pubs.acs.org/jmc Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking Michael M. Mysinger,† Michael Carchia,† John. J. Irwin,*,† and Brian K. Shoichet*,†
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Company

Ligand / A2a / Bemis / /

Country

United States / /

Currency

pence / /

Facility

DOCK Blaster.42 Property-matched / University of California San Francisco / /

IndustryTerm

transfer free energy / automated tool chain / automated tool / allosteric site / canonical site / incomplete metal atom preparation / data bank / chemical dissimilarity / local chemical space / /

Organization

American Chemical Society / University of California San Francisco / San Francisco / Department of Pharmaceutical Chemistry / /

Person

Peter Kolb / Oprea / Brian K. Shoichet / Michael Carchia / † John / Inbar Fish / Jens Carlson / Sarah Barelier / Michael M. Mysinger / † Michael / Dahlia Weiss / ROC / Oliv Eidam / /

Position

representative / /

Product

LogAUC / /

ProvinceOrState

California / /

Technology

X-ray / 3-D / automated protocol / dielectric / http / benchmarking docking algorithms / apoptosis / GUI / /

URL

http /

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