Concepedia

Conformational Ensemble Generation

Conformational Ensemble Generation is the computational method that generates a representative set of distinct three-dimensional conformations of a molecule by systematically exploring its conformational space, distinguished from other conformational sampling techniques by its focus on producing a diverse and energetically accessible ensemble suitable for downstream pharmacophore modeling and structure-based drug design.

370

Publications

23.1K

Citations

1.5K

Authors

540

Institutions

Publications per year

2017–2026

155

Parents

Publications

370

Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

Stefan Grimme · Journal of Chemical Theory and Computation · 2019 · 1.1K citations · Full text

, , +17

Clustering Molecular Dynamics Trajectories: 1. Characterizing the Performance of Different Clustering Algorithms

Jianyin Shao, Stephen Tanner, Nephi Thompson et al. · Journal of Chemical Theory and Computation · 2007 · 869 citations

, , +16

Comparative Evaluation of 11 Scoring Functions for Molecular Docking

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

, , +17

Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation

Sereina Riniker, Gregory A. Landrum · Journal of Chemical Information and Modeling · 2015 · 749 citations

, , +17

Assessing the Current State of Amber Force Field Modifications for DNA

Rodrigo Galindo‐Murillo, J.C. Robertson, Marie Zgarbová et al. · Journal of Chemical Theory and Computation · 2016 · 553 citations · Full text

, , +17

1–5 of 370

Authors

1.5K

  1. MR
    Matthias Rarey

    Universität Hamburg, Germany

    6 publications · 451 citations

    6

    h-index

  2. TJ
    Tommi Jaakkola

    Massachusetts Institute of Technology, United States

    5 publications · 329 citations

    5

    h-index

  3. CC
    Carlo Camilloni

    University of Cambridge, United Kingdom

    5 publications · 278 citations

    5

    h-index

  4. DK
    D.A. Keedy

    The Graduate Center, CUNY, United States

    5 publications · 180 citations

    5

    h-index

  5. SG
    Stefan Grimme

    University of Bonn, Germany

    5 publications · 1.5K citations

    5

    h-index

1–5 of 1.5K

Institutions

540

  1. Centre National de la Recherche Scientifique

    Paris, France

    16 h-index

    50 publications

    5.2K citations

  2. University of California, San Francisco

    San Francisco, United States

    11 h-index

    35 publications

    1.3K citations

  3. Université Paris Cité

    Paris, France

    9 h-index

    27 publications

    1.7K citations

  4. University of Copenhagen

    Copenhagen, Denmark

    9 h-index

    34 publications

    2.2K citations

  5. Inserm

    Paris, France

    8 h-index

    31 publications

    4.9K citations

  6. Michigan State University

    East Lansing, United States

    7 h-index

    24 publications

    1.7K citations

  7. Stanford University

    Stanford, United States

    7 h-index

    18 publications

    430 citations

  8. ETH Zurich

    Zurich, Switzerland

    7 h-index

    18 publications

    2K citations

1–8 of 540

Venues

  1. Journal of Chemical Information and Modeling

    JCIM · 40 publications · 3.3K citations

    25

    h-index

  2. Journal of Chemical Theory and Computation

    JCTC · 26 publications · 3.4K citations

    22

    h-index

  3. The Journal of Physical Chemistry B

    13 publications · 939 citations

    13

    h-index

  4. Biophysical Journal

    13 publications · 569 citations

    13

    h-index

  5. Journal of the American Chemical Society

    JACS · 12 publications · 694 citations

    12

    h-index

1–5