Concepedia

Ensemble-based Docking

Ensemble-Based Docking is a computational docking methodology that, as a member of the ensemble modeling paradigm, integrates multiple conformational states of biomolecules to improve the accuracy and robustness of predicting ligand-receptor binding modes, thereby distinguishing itself from single-structure docking approaches by explicitly accounting for structural flexibility and dynamic variability.

186

Publications

11K

Citations

793

Authors

355

Institutions

Publications per year

2017–2026

93

Parents

Publications

186

GEMDOCK: A generic evolutionary method for molecular docking

Jinn‐Moon Yang, Chun‐Chen Chen · Proteins Structure Function and Bioinformatics · 2004 · 699 citations

, , +17

Automated docking to multiple target structures: Incorporation of protein mobility and structural water heterogeneity in AutoDock

Fredrik Österberg, Garrett M. Morris, Michel F. Sanner et al. · Proteins Structure Function and Bioinformatics · 2001 · 473 citations

, , +14

Ensemble docking of multiple protein structures: Considering protein structural variations in molecular docking

Sheng‐You Huang, Xiaoqin Zou · Proteins Structure Function and Bioinformatics · 2006 · 403 citations

, , +17

Molecular docking to ensembles of protein structures 1 1Edited by B. Honig

Ronald M. A. Knegtel, Irwin D. Kuntz, Connie Oshiro · Journal of Molecular Biology · 1997 · 388 citations

, , +11

Representing Receptor Flexibility in Ligand Docking through Relevant Normal Modes

Claudio N. Cavasotto, Julio Kovacs, Ruben Abagyan · Journal of the American Chemical Society · 2005 · 286 citations

, , +17

1–5 of 186

Authors

793

  1. JC
    Jeremy C. Smith

    Oak Ridge National Laboratory, United States

    12 publications · 1K citations

    12

    h-index

  2. JB
    Jérôme Baudry

    Oak Ridge National Laboratory, United States

    8 publications · 533 citations

    8

    h-index

  3. MD
    Micholas Dean Smith

    University of Tennessee at Knoxville, United States

    7 publications · 714 citations

    7

    h-index

  4. SR
    Sally R. Ellingson

    University of Tennessee at Knoxville, United States

    6 publications · 465 citations

    6

    h-index

  5. RA
    Ruben Abagyan

    University of California San Diego, United States

    6 publications · 806 citations

    6

    h-index

1–5 of 793

Institutions

355

  1. Oak Ridge National Laboratory

    Oak Ridge, United States

    12 h-index

    113 publications

    8.8K citations

  2. University of Tennessee at Knoxville

    Knoxville, United States

    12 h-index

    64 publications

    4.7K citations

  3. Molsoft (United States)

    San Diego, United States

    6 h-index

    14 publications

    2.3K citations

  4. University of California San Diego

    San Diego, United States

    6 h-index

    19 publications

    3.2K citations

  5. Scripps Research Institute

    San Diego, United States

    5 h-index

    16 publications

    4.6K citations

  6. Johns Hopkins University

    Baltimore, United States

    5 h-index

    13 publications

    1.6K citations

  7. University of Kentucky

    Lexington, United States

    5 h-index

    5 publications

    395 citations

  8. University of Alabama in Huntsville

    Huntsville, United States

    4 h-index

    7 publications

    580 citations

1–8 of 355

Venues

  1. Journal of Chemical Information and Modeling

    JCIM · 43 publications · 2K citations

    26

    h-index

  2. Proteins Structure Function and Bioinformatics

    13 publications · 2K citations

    13

    h-index

  3. ChemRxiv

    Repository · 7 publications · 542 citations

    7

    h-index

  4. Scientific Reports

    6 publications · 274 citations

    6

    h-index

  5. Journal of Biomolecular Structure and Dynamics

    6 publications · 182 citations

    6

    h-index

1–5