Concepedia

Ligand Binding Pose Optimization

Ligand Binding Pose Optimization is a computational method in structural biology and drug design that determines the most energetically favorable three-dimensional orientation and conformation of a ligand relative to a target protein by minimizing the intermolecular interaction energy within a defined binding site.

34

Publications

1.6K

Citations

183

Authors

82

Institutions

Publications per year

2017–2026

19

Parents

Publications

34

Multiple copy simultaneous search and construction of ligands in binding sites: application to inhibitors of HIV-1 aspartic proteinase

Amedeo Caflisch, Andrew D. Miranker, Martin Karplus · Journal of Medicinal Chemistry · 1993 · 212 citations · Full text

, , +16

Mathematical deep learning for pose and binding affinity prediction and ranking in D3R Grand Challenges

Duc Duy Nguyen, Zixuan Cang, Kedi Wu et al. · Journal of Computer-Aided Molecular Design · 2018 · 164 citations · Full text

, , +16

A computational model of the inhibition of <i>Mycobacterium tuberculosis</i> ATPase by a new drug candidate R207910

Marc R. de Jonge, Luc Koymans, Jérôme Guillemont et al. · Proteins Structure Function and Bioinformatics · 2007 · 123 citations · Full text

, , +17

The application of the MM/GBSA method in the binding pose prediction of FGFR inhibitors

Yu Chen, Yongxiang Zheng, Pedro Fong et al. · Physical Chemistry Chemical Physics · 2020 · 93 citations

, , +16

3D molecular generative framework for interaction-guided drug design

Wonho Zhung, Hyeongwoo Kim, Woo Youn Kim · Nature Communications · 2024 · 73 citations · Full text

, , +15

1–5 of 34

Authors

183

  1. VK
    Vipul Kumar

    Indian Institute of Technology Delhi, India

    2 publications · 80 citations

    2

    h-index

  2. BL
    Bert L. de Groot

    Max Planck Institute for Biophysical Chemistry, Germany

    1 publications · 29 citations

    1

    h-index

  3. MR
    Marc R. de Jonge

    Janssen (Belgium), Belgium

    1 publications · 123 citations

    1

    h-index

  4. FL
    Francesco Leonetti

    University of Bari Aldo Moro, Italy

    1 publications · 31 citations

    1

    h-index

  5. AD
    Andrew D. Miranker

    Yale University, United States

    1 publications · 212 citations

    1

    h-index

1–5 of 183

Institutions

82

  1. Indian Institute of Technology Delhi

    New Delhi, India

    2 h-index

    5 publications

    234 citations

  2. Howard Hughes Medical Institute

    Chevy Chase, United States

    2 h-index

    2 publications

    40 citations

  3. Lovely Professional University

    Phagwāra, India

    2 h-index

    3 publications

    138 citations

  4. Max Planck Institute for Dynamics and Self-Organization

    Göttingen, Germany

    1 h-index

    2 publications

    58 citations

  5. Irvine University

    Cerritos, United States

    1 h-index

    1 publications

    16 citations

  6. AstraZeneca (Germany)

    Wedel, Germany

    1 h-index

    1 publications

    29 citations

  7. National Institute of Diabetes and Digestive and Kidney Diseases

    Bethesda, United States

    1 h-index

    1 publications

    33 citations

  8. Arena Pharmaceuticals (United States)

    San Diego, United States

    1 h-index

    3 publications

    39 citations

1–8 of 82

Venues

  1. Journal of Chemical Information and Modeling

    JCIM · 5 publications · 147 citations

    5

    h-index

  2. Journal of Medicinal Chemistry

    4 publications · 318 citations

    4

    h-index

  3. Journal of Computer-Aided Molecular Design

    2 publications · 180 citations

    2

    h-index

  4. Journal of the American Chemical Society

    JACS · 2 publications · 75 citations

    2

    h-index

  5. Proteins Structure Function and Bioinformatics

    2 publications · 156 citations

    2

    h-index

1–5