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DOCK 6: Incorporating hierarchical traversal through precomputed ligand conformations to enable large-scale docking

Trent E Balius1, Y Stanley Tan1, Mayukh Chakrabarti1

  • 1NCI RAS Initiative, Cancer Research Technology Program, Frederick National Laboratory for Cancer Research, Leidos Biomedical Research, Inc., Frederick, Maryland, USA.

Journal of Computational Chemistry
|September 25, 2023
PubMed

Keywords:
drug-lead discovery methodflexibase searchlarge-scale virtual screeningmolecular docking

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