Concepedia

Ligand Conformational Sampling

Ligand Conformational Sampling is the computational process of systematically generating and exploring the energetically feasible three-dimensional conformations of a flexible ligand to identify those that are likely to bind to a target protein in the context of molecular docking and virtual screening.

332

Publications

16.6K

Citations

1.4K

Authors

512

Institutions

Publications per year

2017–2026

97

Parents

Publications

332

Comparative Evaluation of 11 Scoring Functions for Molecular Docking

Renxiao Wang, Yipin Lu, Shaomeng Wang · Journal of Medicinal Chemistry · 2003 · 853 citations

, , +17

Funnel metadynamics as accurate binding free-energy method

Vittorio Limongelli, Massimiliano Bonomi, Michele Parrinello · Proceedings of the National Academy of Sciences · 2013 · 431 citations · Full text

, , +16

Protein Flexibility in Ligand Docking and Virtual Screening to Protein Kinases

Claudio N. Cavasotto, Ruben Abagyan · Journal of Molecular Biology · 2004 · 415 citations

, , +17

Confab - Systematic generation of diverse low-energy conformers

Noel M. O’Boyle, Tim Vandermeersch, Christopher J. Flynn et al. · Journal of Cheminformatics · 2011 · 326 citations · Full text

, , +15

Contribution of Conformer Focusing to the Uncertainty in Predicting Free Energies for Protein−Ligand Binding

Julian Tirado‐Rives, William L. Jorgensen · Journal of Medicinal Chemistry · 2006 · 264 citations

, , +15

1–5 of 332

Authors

1.4K

  1. DL
    David L. Mobley

    University of California, Irvine, United States

    7 publications · 322 citations

    7

    h-index

  2. JA
    J. Andrew McCammon

    University of California San Diego, United States

    6 publications · 356 citations

    6

    h-index

  3. CL
    Charles L. Brooks

    University of Michigan, United States

    6 publications · 243 citations

    6

    h-index

  4. NF
    Nicolas Foloppe

    Granta Design (United Kingdom), United Kingdom

    5 publications · 460 citations

    5

    h-index

  5. GC
    Giulia Caron

    University of Turin, Italy

    5 publications · 270 citations

    5

    h-index

1–5 of 1.4K

Institutions

512

  1. Centre National de la Recherche Scientifique

    Paris, France

    10 h-index

    35 publications

    1.5K citations

  2. University of Michigan

    Ann Arbor, United States

    9 h-index

    27 publications

    3.1K citations

  3. University of California San Diego

    San Diego, United States

    9 h-index

    27 publications

    1.4K citations

  4. University of California, San Francisco

    San Francisco, United States

    6 h-index

    14 publications

    1.8K citations

  5. Uppsala University

    Uppsala, Sweden

    6 h-index

    23 publications

    1.1K citations

  6. University of Turin

    Turin, Italy

    6 h-index

    21 publications

    946 citations

  7. University of California, Irvine

    Irvine, United States

    6 h-index

    12 publications

    437 citations

  8. Schrodinger (United States)

    New York, United States

    5 h-index

    17 publications

    1.7K citations

1–8 of 512

Venues

  1. Journal of Chemical Information and Modeling

    JCIM · 37 publications · 2.1K citations

    26

    h-index

  2. Journal of Computer-Aided Molecular Design

    19 publications · 857 citations

    15

    h-index

  3. Journal of Medicinal Chemistry

    14 publications · 1.9K citations

    14

    h-index

  4. Journal of Computational Chemistry

    14 publications · 849 citations

    13

    h-index

  5. Journal of Chemical Theory and Computation

    JCTC · 14 publications · 579 citations

    13

    h-index

1–5