Concepedia

Docking Constraints

Docking Constraints is a computational requirement or restriction imposed on the spatial orientation and conformation of ligand-receptor interactions during molecular docking simulations to limit the search space and enhance prediction accuracy.

24

Publications

1.5K

Citations

99

Authors

34

Institutions

Publications per year

2017–2026

5

Parents

Publications

24

Flexible Ligand Docking with Glide

Matthew P. Repasky, Mee Shelley, Richard A. Friesner · Current Protocols in Bioinformatics · 2007 · 256 citations

, , +17

Deciphering common failures in molecular docking of ligand-protein complexes

Gennady M. Verkhivker, Djamal Bouzida, Daniel K. Gehlhaar et al. · Journal of Computer-Aided Molecular Design · 2000 · 242 citations

, , +16

Macromolecular docking restrained by a small angle X-ray scattering profile

Dina Schneidman‐Duhovny, Michal Hammel, Andrej Šali · Journal of Structural Biology · 2010 · 100 citations

, , +14

Complexation of Diquat by a bisparaphenylene-34-crown-10 derivative

Billy L. Allwood, Neil Spencer, Hooshang Shahriari-Zavareh et al. · Journal of the Chemical Society Chemical Communications · 1987 · 90 citations

, , +17

Evaluation of Homology Modeling of G-Protein-Coupled Receptors in Light of the A<sub>2A</sub>Adenosine Receptor Crystallographic Structure

Andrei A. Ivanov, Dov Barak, Kenneth A. Jacobson · Journal of Medicinal Chemistry · 2009 · 89 citations · Full text

, , +17

1–5 of 24

Authors

99

  1. AŠ
    Andrej Šali

    University of California, San Francisco, United States

    2 publications · 124 citations

    2

    h-index

  2. MP
    Matthew P. Repasky

    Schrodinger (United States), United States

    1 publications · 256 citations

    1

    h-index

  3. SC
    Sara Calhoun

    Joint Genome Institute, United States

    1 publications · 24 citations

    1

    h-index

  4. UP
    Ugo Perricone

    University of Palermo, Italy

    1 publications · 27 citations

    1

    h-index

  5. JT
    Jianbo Tong

    Shaanxi University of Science and Technology, China

    1 publications · 13 citations

    1

    h-index

1–5 of 99

Institutions

34

  1. University of California, San Francisco

    San Francisco, United States

    2 h-index

    9 publications

    252 citations

  2. QB3

    San Francisco, United States

    2 h-index

    10 publications

    392 citations

  3. Jinan University

    Guangzhou, China

    1 h-index

    6 publications

    66 citations

  4. Lawrence Berkeley National Laboratory

    Berkeley, United States

    1 h-index

    1 publications

    100 citations

  5. Israel Institute for Biological Research

    Ness Ziona, Israel

    1 h-index

    3 publications

    267 citations

  6. University of Konstanz

    Konstanz, Germany

    1 h-index

    3 publications

    48 citations

  7. Eli Lilly (United States)

    Indianapolis, United States

    1 h-index

    2 publications

    150 citations

  8. Imperial College London

    London, United Kingdom

    1 h-index

    2 publications

    180 citations

1–8 of 34

Venues

  1. Journal of Chemical Information and Modeling

    JCIM · 5 publications · 198 citations

    5

    h-index

  2. ChemMedChem

    2 publications · 97 citations

    2

    h-index

  3. Journal of Medicinal Chemistry

    2 publications · 164 citations

    2

    h-index

  4. Journal of Cheminformatics

    1 publications · 20 citations

    1

    h-index

  5. Open Biology

    1 publications · 39 citations

    1

    h-index

1–5