Concepedia

Computational Macrocycle Design

Computational Macrocycle Design is a computational methodology that specializes in the rational design and optimization of macrocyclic compounds for drug discovery by leveraging molecular modeling, conformational sampling, and predictive algorithms to address the unique structural and pharmacological challenges posed by large-ring systems.

51

Publications

2K

Citations

307

Authors

109

Institutions

Publications per year

2017–2026

25

Parents

Publications

51

Generative AI for designing and validating easily synthesizable and structurally novel antibiotics

Kyle Swanson, Gary Liu, Denise B. Catacutan et al. · Nature Machine Intelligence · 2024 · 157 citations

, , +13

Tools and rules for macrocycles

Christian Heinis · Nature Chemical Biology · 2014 · 120 citations · Full text

, , +5

Conformational Sampling of Macrocyclic Drugs in Different Environments: Can We Find the Relevant Conformations?

Vasanthanathan Poongavanam, Emma Danelius, Stefan Peintner et al. · ACS Omega · 2018 · 92 citations · Full text

, , +16

<i>In silico</i> Design of Supramolecules from Their Precursors: Odd–Even Effects in Cage-Forming Reactions

Kim E. Jelfs, Edward G. B. Eden, Jamie L. Culshaw et al. · Journal of the American Chemical Society · 2013 · 85 citations · Full text

, , +14

Versatile Design Principles for Facile Access to Unstrained Conjugated Organoborane Macrocycles

Pangkuan Chen, Xiaodong Yin, Nurcan Baser‐Kirazli et al. · Angewandte Chemie International Edition · 2015 · 81 citations

, , +12

1–5 of 51

Authors

307

  1. SR
    Stephen Rettie

    University of Washington, United States

    3 publications · 194 citations

    3

    h-index

  2. DB
    David Baker

    University of Washington, United States

    3 publications · 161 citations

    3

    h-index

  3. XL
    Xinting Li

    University of Washington, United States

    3 publications · 161 citations

    3

    h-index

  4. MP
    Matthew P. Jacobson

    University of California, San Francisco, United States

    3 publications · 131 citations

    3

    h-index

  5. VP
    Vasanthanathan Poongavanam

    Uppsala University, Sweden

    2 publications · 119 citations

    2

    h-index

1–5 of 307

Institutions

109

  1. Stanford University

    Stanford, United States

    4 h-index

    10 publications

    740 citations

  2. University of California, San Francisco

    San Francisco, United States

    4 h-index

    13 publications

    562 citations

  3. University of Washington

    Seattle, United States

    4 h-index

    32 publications

    1.9K citations

  4. Uppsala University

    Uppsala, Sweden

    3 h-index

    12 publications

    577 citations

  5. University of Southampton

    Southampton, United Kingdom

    2 h-index

    5 publications

    145 citations

  6. Flatiron Health (United States)

    New York, United States

    2 h-index

    4 publications

    270 citations

  7. Schrodinger (United States)

    New York, United States

    2 h-index

    10 publications

    594 citations

  8. Johns Hopkins University

    Baltimore, United States

    2 h-index

    2 publications

    114 citations

1–8 of 109

Venues

  1. Journal of Chemical Information and Modeling

    JCIM · 5 publications · 122 citations

    5

    h-index

  2. Journal of the American Chemical Society

    JACS · 4 publications · 217 citations

    4

    h-index

  3. Tetrahedron Letters

    3 publications · 85 citations

    3

    h-index

  4. European Journal of Medicinal Chemistry

    2 publications · 55 citations

    2

    h-index

  5. European Journal of Organic Chemistry

    2 publications · 38 citations

    2

    h-index

1–5