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

AI 解读

Supplementary information

Supplementary Information

INDOCK Guide and Blastermaster Guide.

Reporting Summary

Preparation of single-cell suspensions of mouse glomeruli for high-throughput analysis

cfSNV: a software tool for the sensitive detection of somatic mutations from cell-free DNA

Anaerobic cryoEM protocols for air-sensitive nitrogenase proteins

Engineering megabase-sized genomic deletions with MACHETE (Molecular Alteration of Chromosomes with Engineered Tandem Elements)

Genome-wide pooled CRISPR screening in neurospheres

Neural cell isolation from adult macaques for high-throughput analyses and neurosphere cultures

Design and fabrication of wearable electronic textiles using twisted fiber-based threads

Nacre-inspired underwater superoleophobic films with high transparency and mechanical robustness

Quantification of organelle contact sites by split-GFP-based contact site sensors (SPLICS) in living cells

Scanorama: integrating large and diverse single-cell transcriptomic datasets

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References

Supplementary information

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A practical guide to large-scale docking

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