World's Best Scientists 2026 revealed!

D-Index & Metrics

Computer Science

D-Index
42
Citations
8309
World Ranking
8322
National Ranking
3568

Research.com Recognitions

  • 2015 - ACM Fellow For contributions to structured data representation and specification and their impact on the Web.

Best Publications

  • Recent developments of the chemistry development kit (CDK) - an open-source java library for chemo- and bioinformatics

    Christoph Steinbeck;Christian Hoppe;Stefan Kuhn;Matteo Floris

  • The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching

    Egon L. Willighagen;John W. Mayfield;Jonathan Alvarsson;Arvid Berg

  • The Blue Obelisk—Interoperability in Chemical Informatics

    Rajarshi Guha;Michael T. Howard;Geoffrey R. Hutchison;Peter Murray-Rust

  • Open Source Drug Discovery with the Malaria Box Compound Collection for Neglected Diseases and Beyond.

    Wesley C. Van Voorhis;John H. Adams;Roberto Adelfio;Roberto Adelfio;Vida Ahyong

  • Unexplored therapeutic opportunities in the human genome.

    Tudor I. Oprea;Cristian G. Bologa;Søren Brunak;Allen Campbell

  • High-content genome-wide RNAi screens identify regulators of parkin upstream of mitophagy

    Samuel A. Hasson;Lesley A. Kane;Koji Yamano;Chiu-Hui Huang

  • Structure--activity landscape index: identifying and quantifying activity cliffs.

    Rajarshi Guha;John H. Van Drie

  • Pharos: Collating protein information to shed light on the druggable genome

    Dac-Trung Nguyen;Stephen L. Mathias;Cristian Bologa;Søren Brunak

  • Chemical Informatics Functionality in R

    Rajarshi Guha

  • The NCATS BioPlanet - An Integrated Platform for Exploring the Universe of Cellular Signaling Pathways for Toxicology, Systems Biology, and Chemical Genomics.

    Ruili Huang;Ivan Grishagin;Yuhong Wang;Tongan Zhao

  • What are we ‘tweeting’ about obesity? Mapping tweets with topic modeling and Geographic Information System

    Debarchana "Debs" Ghosh;Rajarshi Guha

  • On Exploring Structure–Activity Relationships

    Rajarshi Guha

  • Navigating structure-activity landscapes.

    Jürgen Bajorath;Lisa Peltason;Mathias Wawer;Rajarshi Guha

  • Chemoinformatic analysis of combinatorial libraries, drugs, natural products, and molecular libraries small molecule repository.

    Narender Singh;Rajarshi Guha;Marc A Giulianotti;Clemencia Pinilla

  • PubChem as a source of polypharmacology.

    Bin Chen;David J. Wild;Rajarshi Guha

  • KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries.

    Simon Saubern;Rajarshi Guha;Jonathan Bayldon Baell

  • Interpreting Computational Neural Network QSAR Models: A Measure of Descriptor Importance

    Rajarshi Guha;Peter C. Jurs

  • Determining the validity of a QSAR model--a classification approach.

    Rajarshi Guha;Peter C. Jurs

  • On the interpretation and interpretability of quantitative structure-activity relationship models.

    Rajarshi Guha

  • Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on

    Noel M. O'Boyle;Rajarshi Guha;Egon L. Willighagen;Samuel E. Adams

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