Concepedia

Ligand Flexibility Modeling

Ligand Flexibility Modeling is a computational method in molecular docking informatics that specifically accounts for the conformational changes a ligand can undergo during binding by systematically sampling and evaluating its rotatable bonds, torsional angles, and three-dimensional structural variants to improve the accuracy of predicting ligand-receptor interactions.

74

Publications

8K

Citations

285

Authors

115

Institutions

Publications per year

2017–2026

9

Parents

Publications

74

Novel Procedure for Modeling Ligand/Receptor Induced Fit Effects

Woody Sherman, Tyler Day, Matthew P. Jacobson et al. · Journal of Medicinal Chemistry · 2005 · 2K citations

, , +16

AutoDockFR: Advances in Protein-Ligand Docking with Explicitly Specified Binding Site Flexibility

Pradeep Anand Ravindranath, Stefano Forli, David S. Goodsell et al. · PLoS Computational Biology · 2015 · 679 citations · Full text

, , +17

Surflex-Dock 2.1: Robust performance from ligand energetic modeling, ring flexibility, and knowledge-based search

Ajay N. Jain · Journal of Computer-Aided Molecular Design · 2007 · 586 citations

, , +16

Comparative study of several algorithms for flexible ligand docking

Badry Bursulaya, Maxim Totrov, Ruben Abagyan et al. · Journal of Computer-Aided Molecular Design · 2003 · 357 citations

, , +14

An improved relaxed complex scheme for receptor flexibility in computer-aided drug design

Rommie E. Amaro, Riccardo Baron, J. Andrew McCammon · Journal of Computer-Aided Molecular Design · 2008 · 327 citations · Full text

, , +17

1–5 of 74

Authors

285

  1. RA
    Ruben Abagyan

    University of California San Diego, United States

    3 publications · 587 citations

    3

    h-index

  2. GN
    George Némethy

    Cornell University, United States

    3 publications · 67 citations

    3

    h-index

  3. JA
    J. Andrew McCammon

    University of California San Diego, United States

    3 publications · 454 citations

    3

    h-index

  4. NL
    Nora Laiken

    University of California San Diego, United States

    3 publications · 67 citations

    3

    h-index

  5. ON
    Osmar Norberto de Souza

    Pontifícia Universidade Católica do Rio Grande do Sul, Brazil

    2 publications · 39 citations

    2

    h-index

1–5 of 285

Institutions

115

  1. Howard Hughes Medical Institute

    Chevy Chase, United States

    4 h-index

    9 publications

    823 citations

  2. University of California San Diego

    San Diego, United States

    3 h-index

    10 publications

    1.5K citations

  3. University of Wisconsin–Madison

    Madison, United States

    3 h-index

    13 publications

    1.3K citations

  4. Scripps Research Institute

    San Diego, United States

    3 h-index

    13 publications

    5.6K citations

  5. University of California, San Francisco

    San Francisco, United States

    3 h-index

    8 publications

    11K citations

  6. Center for Theoretical Biological Physics

    Houston, United States

    3 h-index

    9 publications

    1.1K citations

  7. Universitat de Barcelona

    Barcelona, Spain

    2 h-index

    8 publications

    250 citations

  8. Philipps University of Marburg

    Marburg, Germany

    2 h-index

    8 publications

    1K citations

1–8 of 115

Venues

  1. Journal of Chemical Information and Modeling

    JCIM · 9 publications · 437 citations

    9

    h-index

  2. Journal of Medicinal Chemistry

    7 publications · 2.9K citations

    7

    h-index

  3. Journal of Computer-Aided Molecular Design

    6 publications · 1.3K citations

    6

    h-index

  4. Journal of Computational Chemistry

    4 publications · 269 citations

    4

    h-index

  5. Inorganic Chemistry

    3 publications · 79 citations

    3

    h-index

1–5