Concepedia

Ensemble Docking

Ensemble Docking is a computational protein docking method that integrates multiple conformational states of the target protein to improve binding affinity and pose prediction accuracy by accounting for structural flexibility.

211

Publications

12.3K

Citations

890

Authors

392

Institutions

Publications per year

2017–2026

106

Parents

Publications

211

GNINA 1.0: molecular docking with deep learning

Andrew T. McNutt, Paul Francoeur, Rishal Aggarwal et al. · Journal of Cheminformatics · 2021 · 811 citations · Full text

, , +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

Flexible ligand docking using conformational ensembles

David M. Lorber, Brian K. Shoichet · Protein Science · 1998 · 293 citations · Full text

, , +17

1–5 of 211

Authors

890

  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

    9 publications · 554 citations

    9

    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

    5 publications · 744 citations

    5

    h-index

1–5 of 890

Institutions

392

  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. University of California San Diego

    San Diego, United States

    9 h-index

    31 publications

    4.1K citations

  4. Centre National de la Recherche Scientifique

    Paris, France

    7 h-index

    17 publications

    562 citations

  5. University of Kentucky

    Lexington, United States

    5 h-index

    5 publications

    395 citations

  6. University of Alabama in Huntsville

    Huntsville, United States

    5 h-index

    11 publications

    664 citations

  7. Utrecht University

    Utrecht, The Netherlands

    5 h-index

    13 publications

    997 citations

  8. Molsoft (United States)

    San Diego, United States

    5 h-index

    13 publications

    2.3K citations

1–8 of 392

Venues

  1. Journal of Chemical Information and Modeling

    JCIM · 50 publications · 2.4K citations

    28

    h-index

  2. Proteins Structure Function and Bioinformatics

    14 publications · 1.4K citations

    14

    h-index

  3. Scientific Reports

    7 publications · 316 citations

    7

    h-index

  4. ChemRxiv

    Repository · 7 publications · 542 citations

    7

    h-index

  5. Journal of Medicinal Chemistry

    7 publications · 602 citations

    7

    h-index

1–5