Concepedia

Molecular Descriptors

Molecular Descriptors is a computational representation of chemically relevant information derived from a molecular structure, characterized by numerical or symbolic values that encode structural, topological, or physicochemical properties used to establish quantitative relationships in structure-activity studies.

8.5K

Publications

544.3K

Citations

19.2K

Authors

4K

Institutions

Publications per year

2017–2026

2.6K

Parents

Children

Publications

8.5K

Extended-Connectivity Fingerprints

David Rogers, Mathew Hahn · Journal of Chemical Information and Modeling · 2010 · 7.6K citations

, , +15

ChEMBL: a large-scale bioactivity database for drug discovery

Anna Gaulton, Louisa J. Bellis, A. Patrícia Bento et al. · Nucleic Acids Research · 2011 · 4.5K citations · Full text

, , +17

Random Forest:  A Classification and Regression Tool for Compound Classification and QSAR Modeling

Vladimir Svetnik, Andy Liaw, Christopher Tong et al. · Journal of Chemical Information and Computer Sciences · 2003 · 3.6K citations

, , +16

The HITRAN 2008 molecular spectroscopic database

Laurence S. Rothman, Iouli E. Gordon, A. Barbé et al. · Journal of Quantitative Spectroscopy and Radiative Transfer · 2009 · 3.5K citations · Full text

, , +13

Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties

Peter Ertl, Bernhard Rohde, Paul M. Selzer · Journal of Medicinal Chemistry · 2000 · 3K citations

, , +15

1–5 of 8.5K

Authors

19.2K

  1. PC
    Peter C. Jurs

    Pennsylvania State University, United States

    65 publications · 4.2K citations

    41

    h-index

  2. JB
    Jürgen Bajorath

    University of Bonn, Germany

    103 publications · 4.5K citations

    38

    h-index

  3. SC
    Subhash C. Basak

    University of Minnesota, Duluth, United States

    78 publications · 3.4K citations

    36

    h-index

  4. AA
    Andrey A. Toropov

    Mario Negri Institute for Pharmacological Research, Italy

    90 publications · 2.8K citations

    34

    h-index

  5. AR
    Alan R. Katritzky

    University of Florida, United States

    48 publications · 4.1K citations

    33

    h-index

1–5 of 19.2K

Institutions

4K

  1. Centre National de la Recherche Scientifique

    Paris, France

    55 h-index

    532 publications

    88.6K citations

  2. University of North Carolina at Chapel Hill

    Chapel Hill, United States

    43 h-index

    157 publications

    14.4K citations

  3. University of Cambridge

    Cambridge, United Kingdom

    42 h-index

    139 publications

    18.6K citations

  4. University of Florida

    Gainesville, United States

    39 h-index

    208 publications

    19K citations

  5. Pennsylvania State University

    State College, United States

    37 h-index

    153 publications

    7.8K citations

  6. Universitat de Girona

    Girona, Spain

    37 h-index

    152 publications

    10.8K citations

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

    Santa Clara, Cuba

    34 h-index

    194 publications

    8.6K citations

  8. ETH Zurich

    Zurich, Switzerland

    34 h-index

    172 publications

    13.3K citations

1–8 of 4K

Venues

  1. 104

    h-index

  2. Journal of Chemical Information and Modeling

    JCIM · 559 publications · 50.1K citations

    99

    h-index

  3. Journal of Medicinal Chemistry

    210 publications · 24.8K citations

    75

    h-index

  4. Journal of the American Chemical Society

    JACS · 208 publications · 23K citations

    67

    h-index

  5. Journal of Cheminformatics

    134 publications · 13.4K citations

    54

    h-index

1–5