Concepedia

Graph-based Molecular Generation

Graph-Based Molecular Generation is a computational method in de novo drug design that constructs molecular structures as graphs by iteratively adding atoms and bonds according to learned chemical constraints and structural patterns.

96

Publications

6.5K

Citations

324

Authors

131

Institutions

Publications per year

2017–2026

81

Parents

Publications

96

Junction Tree Variational Autoencoder for Molecular Graph Generation

Wengong Jin, Regina Barzilay, Tommi Jaakkola · arXiv (Cornell University) · 2018 · 716 citations · Full text

, , +16

REINVENT 2.0: An AI Tool for De Novo Drug Design

Thomas Blaschke, Josep Arús‐Pous, Hongming Chen et al. · Journal of Chemical Information and Modeling · 2020 · 459 citations

, , +7

Multi-objective de novo drug design with conditional graph generative model

Yibo Li, Liangren Zhang, Zhenming Liu · Journal of Cheminformatics · 2018 · 424 citations · Full text

, , +13

Deep Generative Models for 3D Linker Design

Fergus Imrie, A.R. Bradley, Mihaela van der Schaar et al. · Journal of Chemical Information and Modeling · 2020 · 268 citations · Full text

, , +10

Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation

Jiaxuan You, Bowen Liu, Rex Ying et al. · arXiv (Cornell University) · 2018 · 246 citations · Full text

, , +12

1–5 of 96

Authors

324

  1. RM
    Rocío Mercado

    Chalmers University of Technology, Sweden

    8 publications · 389 citations

    8

    h-index

  2. OE
    Ola Engkvist

    AstraZeneca (Sweden), Sweden

    8 publications · 833 citations

    8

    h-index

  3. HC
    Hongming Chen

    AstraZeneca (Sweden), Sweden

    6 publications · 716 citations

    6

    h-index

  4. EJ
    Esben Jannik Bjerrum

    AstraZeneca (Sweden), Sweden

    5 publications · 257 citations

    5

    h-index

  5. EL
    Edvard Lindelöf

    Guangzhou Regenerative Medicine and Health Guangdong Laboratory, China

    5 publications · 257 citations

    5

    h-index

1–5 of 324

Institutions

131

  1. Chalmers University of Technology

    Gothenburg, Sweden

    7 h-index

    17 publications

    970 citations

  2. Guangzhou Regenerative Medicine and Health Guangdong Laboratory

    Guangzhou, China

    6 h-index

    6 publications

    716 citations

  3. AstraZeneca (Sweden)

    Södertälje, Sweden

    5 h-index

    24 publications

    4.5K citations

  4. University of Cambridge

    Cambridge, United Kingdom

    5 h-index

    8 publications

    520 citations

  5. Johannes Kepler University of Linz

    Linz, Austria

    5 h-index

    8 publications

    339 citations

  6. AstraZeneca (Brazil)

    São Paulo, Brazil

    4 h-index

    16 publications

    422 citations

  7. Peking University

    Beijing, China

    3 h-index

    7 publications

    1.9K citations

  8. Institute of Bioinformatics

    Bengaluru, India

    3 h-index

    6 publications

    164 citations

1–8 of 131

Venues

  1. arXiv (Cornell University)

    Repository · 31 publications · 2.4K citations

    21

    h-index

  2. Journal of Cheminformatics

    10 publications · 892 citations

    10

    h-index

  3. Journal of Chemical Information and Modeling

    JCIM · 10 publications · 1.1K citations

    9

    h-index

  4. ChemRxiv

    Repository · 7 publications · 134 citations

    7

    h-index

  5. Nature Communications

    3 publications · 312 citations

    3

    h-index

1–5