Concepedia

Molecular Enumeration

Molecular Enumeration is a computational method in de novo drug design that systematically generates novel molecular structures by exhaustively exploring chemically valid compounds within defined structural constraints.

62

Publications

5.1K

Citations

158

Authors

81

Institutions

Publications per year

2017–2026

11

Parents

Publications

62

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

Lars Ruddigkeit, Ruud van Deursen, Lorenz C. Blum et al. · Journal of Chemical Information and Modeling · 2012 · 1.6K citations · Full text

, , +15

Counting absolute numbers of molecules using unique molecular identifiers

Teemu Kivioja, Anna Vähärautio, Kasper Karlsson et al. · Nature Methods · 2011 · 1.1K citations

, , +5

SMILES Enumeration as Data Augmentation for Neural Network Modeling of Molecules

Esben Jannik Bjerrum · arXiv (Cornell University) · 2017 · 309 citations · Full text

, , +15

The Signature Molecular Descriptor. 2. Enumerating Molecules from Their Extended Valence Sequences

Jean‐Loup Faulon, Carla J. Churchwell, Donald P. Visco · Journal of Chemical Information and Computer Sciences · 2003 · 159 citations

, , +15

Tautomer Enumeration and Stability Prediction for Virtual Screening on Large Chemical Databases

Francesca Milletti, Loriano Storchi, Gianluca Sforna et al. · Journal of Chemical Information and Modeling · 2009 · 141 citations

, , +17

1–5 of 62

Authors

158

  1. TA
    Tatsuya Akutsu

    Kyoto University, Japan

    5 publications · 114 citations

    5

    h-index

  2. HN
    Hiroshi Nagamochi

    Kyoto University, Japan

    5 publications · 114 citations

    5

    h-index

  3. SF
    Shinsaku Fujita

    Kyoto Institute of Technology, Japan

    5 publications · 82 citations

    5

    h-index

  4. AT
    Alexandrù T. Balaban

    Texas A&M University at Galveston, United States

    3 publications · 70 citations

    3

    h-index

  5. MR
    Milan Randić

    Drake University, United States

    3 publications · 118 citations

    3

    h-index

1–5 of 158

Institutions

81

  1. Kyoto University

    Kyoto, Japan

    5 h-index

    19 publications

    473 citations

  2. Kyoto University Institute for Chemical Research

    Kyoto, Japan

    4 h-index

    8 publications

    311 citations

  3. University of Bern

    Bern, Switzerland

    3 h-index

    7 publications

    4.8K citations

  4. Texas A&M University at Galveston

    Galveston, United States

    3 h-index

    5 publications

    110 citations

  5. Fujifilm (Japan)

    Tokyo, Japan

    3 h-index

    3 publications

    59 citations

  6. National Hansen's Disease Program

    Baton Rouge, United States

    2 h-index

    12 publications

    1.2K citations

  7. Universität Hamburg

    Hamburg, Germany

    2 h-index

    7 publications

    248 citations

  8. University of Missouri–Kansas City

    Kansas City, United States

    2 h-index

    2 publications

    42 citations

1–8 of 81

Venues

  1. Journal of Chemical Information and Modeling

    JCIM · 9 publications · 1.9K citations

    9

    h-index

  2. Journal of Cheminformatics

    7 publications · 235 citations

    7

    h-index

  3. 5

    h-index

  4. Journal of Computational Chemistry

    5 publications · 157 citations

    5

    h-index

  5. Bulletin of the Chemical Society of Japan

    2 publications · 43 citations

    2

    h-index

1–5