Concepedia

Shape-pharmacophore Alignment

Shape-Pharmacophore Alignment is a computational method in structure-based drug design that integrates molecular shape overlap with pharmacophoric feature matching to align ligands by simultaneously optimizing geometric similarity and functional group correspondence.

17

Publications

608

Citations

75

Authors

28

Institutions

Publications per year

2017–2026

3

Parents

Publications

17

Comparison and Druggability Prediction of Protein–Ligand Binding Sites from Pharmacophore-Annotated Cavity Shapes

Jérémy Desaphy, Karima Azdimousa, Esther Kellenberger et al. · Journal of Chemical Information and Modeling · 2012 · 169 citations

, , +17

Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity

Francesca Grisoni, Daniel Merk, Viviana Consonni et al. · Communications Chemistry · 2018 · 73 citations · Full text

, , +17

Flexible matching of test ligands to a 3D pharmacophore using a molecular superposition force field: Comparison of predicted and experimental conformations of inhibitors of three enzymes

Colin McMartin, Regine S. Bohacek · Journal of Computer-Aided Molecular Design · 1995 · 55 citations

, , +17

Exploring molecular shape analysis of styrylquinoline derivatives as HIV-1 integrase inhibitors

J. Thomas Leonard, Kunal Roy · European Journal of Medicinal Chemistry · 2007 · 43 citations · Full text

, , +16

A molecular graphics study on structure-action relationships of calcium-antagonistic and agonistic 1,4-dihydropyridines

H.‐D. Höltje, Stephan Marrer · Journal of Computer-Aided Molecular Design · 1987 · 40 citations

, , +16

1–5 of 17

Authors

75

  1. RT
    Roberto Todeschini

    University of Milano-Bicocca, Italy

    2 publications · 87 citations

    2

    h-index

  2. NG
    Nanda Ghoshal

    Indian Institute of Chemical Biology, India

    1 publications · 36 citations

    1

    h-index

  3. AS
    Aldo Salimbeni

    Lusofarmaco (Italy), Italy

    1 publications · 14 citations

    1

    h-index

  4. HL
    Huifang Li

    Beijing Institute of Technology, China

    1 publications · 21 citations

    1

    h-index

  5. GJ
    Graham J. Sexton

    Syngenta (United Kingdom), United Kingdom

    1 publications · 28 citations

    1

    h-index

1–5 of 75

Institutions

28

  1. Centre National de la Recherche Scientifique

    Paris, France

    2 h-index

    8 publications

    740 citations

  2. China Pharmaceutical University

    Nanjing, China

    2 h-index

    16 publications

    312 citations

  3. Jadavpur University

    Kolkata, India

    1 h-index

    2 publications

    86 citations

  4. Evotec (United Kingdom)

    Abingdon, United Kingdom

    1 h-index

    1 publications

    17 citations

  5. Centre of Excellence in Molecular Biology

    Lahore, Pakistan

    1 h-index

    1 publications

    21 citations

  6. Institut national de recherche en sciences et technologies du numérique

    Le Chesnay-Rocquencourt, France

    1 h-index

    4 publications

    64 citations

  7. Goethe University Frankfurt

    Frankfurt am Main, Germany

    1 h-index

    9 publications

    90 citations

  8. University of Milano-Bicocca

    Milan, Italy

    1 h-index

    4 publications

    292 citations

1–8 of 28

Venues

  1. Journal of Computer-Aided Molecular Design

    3 publications · 109 citations

    3

    h-index

  2. European Journal of Medicinal Chemistry

    2 publications · 79 citations

    2

    h-index

  3. Journal of Molecular Graphics and Modelling

    2 publications · 44 citations

    2

    h-index

  4. Archives of Biochemistry and Biophysics

    ABB · 1 publications · 19 citations

    1

    h-index

  5. Methods

    1 publications · 14 citations

    1

    h-index

1–5