Concepedia

Binding Mode Optimization

Binding Mode Optimization is a computational or experimental methodology in medicinal chemistry that refines the spatial and energetic interactions between a ligand and its biological target to enhance binding affinity and selectivity by optimizing the specific orientation and conformation of the ligand within the target's active site.

513

Publications

21.9K

Citations

4.2K

Authors

890

Institutions

Publications per year

2017–2026

187

Parents

Publications

513

Molecular Docking

Garrett M. Morris, Marguerita Lim-Wilby · Methods in molecular biology · 2008 · 1.1K citations

, , +17

Discovery of the Novel Antithrombotic Agent 5-Chloro-<i>N</i>-({(5<i>S</i>)-2-oxo-3- [4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene- 2-carboxamide (BAY 59-7939):  An Oral, Direct Factor Xa Inhibitor

Susanne Roehrig, Alexander Straub, Jens Pohlmann et al. · Journal of Medicinal Chemistry · 2005 · 433 citations · Full text

, , +10

Development and Validation of a Genetic Algorithm for Flexible Docking

Pete rWillett · 1997 · 302 citations

, , +16

1,2,3‐Triazole as a Peptide Surrogate in the Rapid Synthesis of HIV‐1 Protease Inhibitors

Ashraf Brik, Jerry Alexandratos, Ying‐Chuan Lin et al. · ChemBioChem · 2005 · 282 citations

, , +16

Discovery, Biological Evaluation, and Crystal Structure of a Novel Nanomolar Selective Butyrylcholinesterase Inhibitor

Boris Brus, Urban Košak, Anja Pišlar et al. · Journal of Medicinal Chemistry · 2014 · 279 citations · Full text

, , +17

1–5 of 513

Authors

4.2K

  1. CT
    Claudiu T. Supuran

    University of Florence, Italy

    11 publications · 337 citations

    11

    h-index

  2. GK
    G. Klebe

    Philipps University of Marburg, Germany

    8 publications · 268 citations

    8

    h-index

  3. TT
    Tiziano Tuccinardi

    University of Pisa, Italy

    7 publications · 197 citations

    7

    h-index

  4. SK
    Stefan Knapp

    University of Oxford, United Kingdom

    6 publications · 321 citations

    6

    h-index

  5. HJ
    Hualiang Jiang

    Shanghai Institute of Materia Medica, China

    5 publications · 116 citations

    5

    h-index

1–5 of 4.2K

Institutions

890

  1. Centre National de la Recherche Scientifique

    Paris, France

    17 h-index

    93 publications

    2.8K citations

  2. University of Florence

    Florence, Italy

    12 h-index

    47 publications

    3K citations

  3. Chinese Academy of Sciences

    Beijing, China

    11 h-index

    77 publications

    2K citations

  4. University of Siena

    Siena, Italy

    9 h-index

    45 publications

    1.8K citations

  5. Novartis (Switzerland)

    Basel, Switzerland

    9 h-index

    105 publications

    6.8K citations

  6. Shanghai Institute of Materia Medica

    Pudong, China

    9 h-index

    73 publications

    2K citations

  7. Bayer (Germany)

    Leverkusen, Germany

    8 h-index

    52 publications

    5.3K citations

  8. Philipps University of Marburg

    Marburg, Germany

    8 h-index

    42 publications

    1.2K citations

1–8 of 890

Venues

  1. Journal of Medicinal Chemistry

    136 publications · 8.3K citations

    55

    h-index

  2. ChemMedChem

    34 publications · 1.4K citations

    23

    h-index

  3. ACS Medicinal Chemistry Letters

    22 publications · 789 citations

    21

    h-index

  4. Bioorganic & Medicinal Chemistry

    15 publications · 537 citations

    14

    h-index

  5. Journal of Chemical Information and Modeling

    JCIM · 12 publications · 469 citations

    12

    h-index

1–5