Concepedia

Atom Pair Fingerprints

Atom Pair Fingerprints is a molecular representation method that encodes the topological structure of a molecule by enumerating all possible pairs of atoms along with the shortest path distance between them, weighted by atomic properties, to generate a fixed-length bit vector for use in molecular similarity analysis.

48

Publications

4.4K

Citations

125

Authors

81

Institutions

Publications per year

2017–2026

17

Variants

Atom Pair DescriptorAtom Pair Descriptors

Parents

Publications

48

Atom pairs as molecular features in structure-activity studies: definition and applications

Raymond E. Carhart, Dennis H. Smith, R. Venkataraghavan · Journal of Chemical Information and Computer Sciences · 1985 · 1.1K citations

, , +12

One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome

Alice Capecchi, Daniel Probst, Jean‐Louis Reymond · Journal of Cheminformatics · 2020 · 375 citations · Full text

, , +14

Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments

M. I. S. Sastry, Jeffrey F. Lowrie, Steven L. Dixon et al. · Journal of Chemical Information and Modeling · 2010 · 341 citations

, , +16

ChemoPy: freely available python package for computational biology and chemoinformatics

Dongsheng Cao, Qing‐Song Xu, Qian‐Nan Hu et al. · Bioinformatics · 2013 · 245 citations · Full text

, , +17

Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity

Nadine Schneider, Daniel M. Lowe, Roger A. Sayle et al. · Journal of Chemical Information and Modeling · 2014 · 215 citations

, , +17

1–5 of 48

Authors

125

  1. JR
    Jean‐Louis Reymond

    University of Bern, Switzerland

    9 publications · 764 citations

    9

    h-index

  2. AC
    Alice Capecchi

    University of Bern, Switzerland

    5 publications · 529 citations

    5

    h-index

  3. MA
    Mahendra Awale

    University of Bern, Switzerland

    4 publications · 235 citations

    4

    h-index

  4. YM
    Yovani Marrero‐Ponce

    Universidad Central "Marta Abreu" de las Villas (UCLV), Cuba

    3 publications · 130 citations

    3

    h-index

  5. DP
    Daniel Probst

    University of Bern, Switzerland

    3 publications · 445 citations

    3

    h-index

1–5 of 125

Institutions

81

  1. University of Bern

    Bern, Switzerland

    9 h-index

    21 publications

    2K citations

  2. Universidad Central "Marta Abreu" de las Villas (UCLV)

    Santa Clara, Cuba

    3 h-index

    6 publications

    326 citations

  3. Central South University

    Changsha, China

    2 h-index

    10 publications

    1.7K citations

  4. Indian Institute of Chemical Biology

    Kolkata, India

    2 h-index

    3 publications

    43 citations

  5. Novartis (Switzerland)

    Basel, Switzerland

    2 h-index

    4 publications

    671 citations

  6. University of Basel

    Basel, Switzerland

    2 h-index

    12 publications

    1K citations

  7. École Polytechnique Fédérale de Lausanne

    Lausanne, Switzerland

    2 h-index

    2 publications

    221 citations

  8. Universitat de València

    Valencia, Spain

    2 h-index

    3 publications

    164 citations

1–8 of 81

Venues

  1. Journal of Chemical Information and Modeling

    JCIM · 9 publications · 906 citations

    9

    h-index

  2. Journal of Cheminformatics

    6 publications · 699 citations

    6

    h-index

  3. The Journal of Chemical Physics

    4 publications · 354 citations

    4

    h-index

  4. Journal of Mathematical Chemistry

    3 publications · 50 citations

    3

    h-index

  5. Journal of Computer-Aided Molecular Design

    2 publications · 49 citations

    2

    h-index

1–5