Concepedia

Ligand-based Selectivity Modeling

Ligand-Based Selectivity Modeling is a computational methodology in medicinal chemistry that predicts the selectivity profile of bioactive compounds by analyzing ligand structural and physicochemical features, differentiating it from structure-based approaches through its exclusive reliance on ligand data without requiring target protein structural information.

52

Publications

1.9K

Citations

211

Authors

106

Institutions

Publications per year

2017–2026

14

Parents

Publications

52

Prediction of Stereochemistry using Q2MM

Eric Hansen, Anthony R. Rosales, Brandon Tutkowski et al. · Accounts of Chemical Research · 2016 · 116 citations

, , +15

Robust Ligand-Based Modeling of the Biological Targets of Known Drugs

Ann E. Cleves, Ajay N. Jain · Journal of Medicinal Chemistry · 2006 · 104 citations

, , +17

Pharmacophore Modeling and in Silico Screening for New P450 19 (Aromatase) Inhibitors

Daniela Schuster, Christian Laggner, Theodora M. Steindl et al. · Journal of Chemical Information and Modeling · 2006 · 100 citations

, , +17

Developing Comprehensive Computational Parameter Sets To Describe the Performance of Pyridine-Oxazoline and Related Ligands

Jing-Yao Guo, Yury Minko, Celine B. Santiago et al. · ACS Catalysis · 2017 · 90 citations

, , +17

Molecular modeling studies to characterize <i>N</i> -phenylpyrimidin-2-amine selectivity for CDK2 and CDK4 through 3D-QSAR and molecular dynamics simulations

Tahir Ali Chohan, Jiongjiong Chen, Jiongjiong Chen et al. · Molecular BioSystems · 2016 · 78 citations

, , +17

1–5 of 52

Authors

211

  1. GK
    G. Klebe

    Philipps University of Marburg, Germany

    3 publications · 78 citations

    3

    h-index

  2. MS
    Matthew S. Sigman

    University of Utah, United States

    3 publications · 219 citations

    3

    h-index

  3. MO
    Mutasem O. Taha

    University of Jordan, Jordan

    2 publications · 38 citations

    2

    h-index

  4. CT
    Claudiu T. Supuran

    University of Florence, Italy

    2 publications · 60 citations

    2

    h-index

  5. PN
    Per‐Ola Norrby

    University of Gothenburg, Sweden

    2 publications · 185 citations

    2

    h-index

1–5 of 211

Institutions

106

  1. University of Utah

    Salt Lake City, United States

    3 h-index

    8 publications

    618 citations

  2. Scripps Research Institute

    San Diego, United States

    2 h-index

    2 publications

    70 citations

  3. University of Cape Town

    Rondebosch, South Africa

    2 h-index

    7 publications

    140 citations

  4. University of Florence

    Florence, Italy

    2 h-index

    7 publications

    255 citations

  5. Peking University

    Beijing, China

    2 h-index

    2 publications

    127 citations

  6. Universitat Autònoma de Barcelona

    Cerdanyola del Vallès, Spain

    2 h-index

    11 publications

    666 citations

  7. Chinese Academy of Sciences

    Beijing, China

    2 h-index

    6 publications

    71 citations

  8. Frumkin Institute of Physical Chemistry and Electrochemistry

    Moscow, Russia

    2 h-index

    2 publications

    25 citations

1–8 of 106

Venues

  1. Journal of Chemical Information and Modeling

    JCIM · 9 publications · 352 citations

    9

    h-index

  2. Journal of Medicinal Chemistry

    6 publications · 325 citations

    6

    h-index

  3. Journal of Computer-Aided Molecular Design

    3 publications · 92 citations

    3

    h-index

  4. Journal of Molecular Graphics and Modelling

    3 publications · 60 citations

    3

    h-index

  5. Bioorganic & Medicinal Chemistry

    3 publications · 69 citations

    3

    h-index

1–5