A practical guide to large-scale docking

Brian J. Bender, Stefan Gahbauer, Andreas Luttens, Jiankun Lyu, Chase M. Webb, Reed M. Stein, Elissa A. Fink, Trent E. Balius, Jens Carlsson, John J. Irwin, Brian K. Shoichet

Published: 2021-09-23 DOI: 10.1038/s41596-021-00597-z

large-scale docking

drug discovery

melatonin receptor

binding energy prediction

docking controls

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Structure-based docking screens of large compound libraries have become common in early drug and probe discovery. As computer efficiency has improved and compound libraries have grown, the ability to screen hundreds of millions, and even billions, of comp
Introduction
Materials
Procedure
Troubleshooting
Anticipated results
References
ACKNOWLEDGMENTS

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A practical guide to large-scale docking

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