Concepedia

Conformation-based Affinity Prediction

Conformation-Based Affinity Prediction is a computational method in binding affinity prediction that specifically accounts for the three-dimensional structural arrangements of molecules to estimate interaction strength, distinguishing itself by incorporating conformational dynamics and variability as critical determinants of binding outcomes.

63

Publications

2.8K

Citations

311

Authors

145

Institutions

Publications per year

2017–2026

19

Parents

Publications

63

The conformation of neurotensin bound to its G protein-coupled receptor

Sorin Luca, Jim F. White, Awinder K. Sohal et al. · Proceedings of the National Academy of Sciences · 2003 · 225 citations · Full text

, , +17

Performance of HADDOCK and a simple contact-based protein–ligand binding affinity predictor in the D3R Grand Challenge 2

Zeynep Kurkcuoglu, Panagiotis I. Koukos, Nevia Citro et al. · Journal of Computer-Aided Molecular Design · 2017 · 140 citations · Full text

, , +17

Computational design of an integrin I domain stabilized in the open high affinity conformation.

Motomu Shimaoka, Julia M. Shifman, Jing Hua et al. · Nature Structural Biology · 2000 · 129 citations

, , +14

New Linear Interaction Method for Binding Affinity Calculations Using a Continuum Solvent Model

Ruhong Zhou, Richard A. Friesner, Avijit Ghosh et al. · The Journal of Physical Chemistry B · 2001 · 122 citations

, , +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

1–5 of 63

Authors

311

  1. HI
    Henry I. Mosberg

    University of Michigan, United States

    2 publications · 71 citations

    2

    h-index

  2. ID
    Irina D. Pogozheva

    University of Michigan, United States

    2 publications · 71 citations

    2

    h-index

  3. CK
    Carol K. Hall

    North Carolina State University, United States

    2 publications · 39 citations

    2

    h-index

  4. RM
    Ronald M. Levy

    Rutgers, The State University of New Jersey, United States

    2 publications · 144 citations

    2

    h-index

  5. XX
    Xingqing Xiao

    North Carolina State University, United States

    2 publications · 39 citations

    2

    h-index

1–5 of 311

Institutions

145

  1. University of Michigan

    Ann Arbor, United States

    4 h-index

    17 publications

    370 citations

  2. North Carolina State University

    Raleigh, United States

    2 h-index

    5 publications

    95 citations

  3. Cornell University

    Ithaca, United States

    2 h-index

    4 publications

    210 citations

  4. Rutgers, The State University of New Jersey

    New Brunswick, United States

    2 h-index

    9 publications

    798 citations

  5. California Institute of Technology

    Pasadena, United States

    2 h-index

    5 publications

    390 citations

  6. Vrije Universiteit Amsterdam

    Amsterdam, The Netherlands

    2 h-index

    8 publications

    165 citations

  7. Johns Hopkins University

    Baltimore, United States

    2 h-index

    4 publications

    165 citations

  8. Stanford University

    Stanford, United States

    2 h-index

    2 publications

    218 citations

1–8 of 145

Venues

  1. Journal of Computer-Aided Molecular Design

    4 publications · 262 citations

    4

    h-index

  2. Journal of Chemical Theory and Computation

    JCTC · 4 publications · 141 citations

    4

    h-index

  3. Journal of Medicinal Chemistry

    4 publications · 190 citations

    4

    h-index

  4. Journal of Computational Chemistry

    3 publications · 135 citations

    3

    h-index

  5. Proceedings of the National Academy of Sciences

    PNAS · 3 publications · 347 citations

    3

    h-index

1–5