Concepedia

Reaction-based Enumeration

Reaction-Based Enumeration is a combinatorial synthesis strategy that systematically generates structurally diverse compound libraries by iteratively applying distinct organic reactions to core scaffolds, thereby differentiating itself from substrate-based or property-based enumeration methods through its focus on reaction-level diversity as the primary driver of chemical space exploration.

12

Publications

580

Citations

48

Authors

13

Institutions

Publications per year

2017–2026

7

Parents

Publications

12

Reaction-Based Enumeration, Active Learning, and Free Energy Calculations To Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin-Dependent Kinase 2 Inhibitors

Kyle D. Konze, Pieter H. Bos, Markus K. Dahlgren et al. · Journal of Chemical Information and Modeling · 2019 · 143 citations · Full text

, , +17

Mining Electronic Laboratory Notebooks: Analysis, Retrosynthesis, and Reaction Based Enumeration

Clara D. Christ, Matthias Zentgraf, Jan M. Kriegl · Journal of Chemical Information and Modeling · 2012 · 104 citations

, , +17

Discovery of novel chemical reactions by deep generative recurrent neural network

William Bort, Igor I. Baskin, Timur Gimadiev et al. · Scientific Reports · 2021 · 86 citations · Full text

, , +15

Combining Cloud-Based Free-Energy Calculations, Synthetically Aware Enumerations, and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization

Phani Ghanakota, Pieter H. Bos, Kyle D. Konze et al. · Journal of Chemical Information and Modeling · 2020 · 55 citations

, , +17

Making “Real” Molecules in Virtual Space

György Pirok, Nóra Máté, Jenő Varga et al. · Journal of Chemical Information and Modeling · 2006 · 44 citations

, , +16

1–5 of 12

Authors

48

  1. KL
    Karl Leswing

    Schrodinger (United States), United States

    3 publications · 218 citations

    3

    h-index

  2. KD
    Kyle D. Konze

    Schrodinger (United States), United States

    3 publications · 218 citations

    3

    h-index

  3. PH
    Pieter H. Bos

    University of Groningen, Netherlands

    3 publications · 218 citations

    3

    h-index

  4. SB
    Sathesh Bhat

    Schrodinger (United States), United States

    3 publications · 218 citations

    3

    h-index

  5. RA
    Robert Abel

    Schrodinger (United States), United States

    3 publications · 218 citations

    3

    h-index

1–5 of 48

Institutions

13

  1. Schrodinger (United States)

    New York, United States

    3 h-index

    19 publications

    1.8K citations

  2. Université de Strasbourg

    Strasbourg, France

    2 h-index

    7 publications

    529 citations

  3. Hokkaido University

    Sapporo, Japan

    1 h-index

    3 publications

    258 citations

  4. North Carolina State University

    Raleigh, United States

    1 h-index

    3 publications

    63 citations

  5. Centre National de la Recherche Scientifique

    Paris, France

    1 h-index

    6 publications

    516 citations

  6. Fujifilm (Japan)

    Tokyo, Japan

    1 h-index

    1 publications

    16 citations

  7. Technion – Israel Institute of Technology

    Haifa, Israel

    1 h-index

    1 publications

    86 citations

  8. Cornell University

    Ithaca, United States

    1 h-index

    6 publications

    126 citations

1–8 of 13

Venues

  1. Journal of Chemical Information and Modeling

    JCIM · 5 publications · 367 citations

    5

    h-index

  2. ChemRxiv

    Repository · 2 publications · 33 citations

    2

    h-index

  3. Bulletin of the Chemical Society of Japan

    1 publications · 16 citations

    1

    h-index

  4. 1

    h-index

  5. Journal of Chemical Theory and Computation

    JCTC · 1 publications · 21 citations

    1

    h-index

1–5