C-SPADE : a web-tool for interactive analysis and visualization of drug screening experiments through compound-specific bioactivity dendrograms

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http://hdl.handle.net/10138/203394

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Ravikumar , B , Alam , Z , Peddinti , G & Aittokallio , T 2017 , ' C-SPADE : a web-tool for interactive analysis and visualization of drug screening experiments through compound-specific bioactivity dendrograms ' , Nucleic Acids Research , vol. 45 , no. W1 , pp. W495-W500 . https://doi.org/10.1093/nar/gkx384

Title: C-SPADE : a web-tool for interactive analysis and visualization of drug screening experiments through compound-specific bioactivity dendrograms
Author: Ravikumar, Balaguru; Alam, Zaid; Peddinti, Gopal; Aittokallio, Tero
Contributor: University of Helsinki, Institute for Molecular Medicine Finland
University of Helsinki, Institute for Molecular Medicine Finland
University of Helsinki, Institute for Molecular Medicine Finland
University of Helsinki, Institute for Molecular Medicine Finland
Date: 2017-07-03
Language: eng
Number of pages: 6
Belongs to series: Nucleic Acids Research
ISSN: 0305-1048
URI: http://hdl.handle.net/10138/203394
Abstract: The advent of polypharmacology paradigm in drug discovery calls for novel chemoinformatic tools for analyzing compounds' multi-targeting activities. Such tools should provide an intuitive representation of the chemical space through capturing and visualizing underlying patterns of compound similarities linked to their polypharmacological effects. Most of the existing compound-centric chemoinformatics tools lack interactive options and user interfaces that are critical for the real-time needs of chemical biologists carrying out compound screening experiments. Toward that end, we introduce C-SPADE, an open-source exploratory web-tool for interactive analysis and visualization of drug profiling assays (biochemical, cell-based or cell-free) using compound-centric similarity clustering. C-SPADE allows the users to visually map the chemical diversity of a screening panel, explore investigational compounds in terms of their similarity to the screening panel, perform polypharmacological analyses and guide drug-target interaction predictions. C-SPADE requires only the raw drug profiling data as input, and it automatically retrieves the structural information and constructs the compound clusters in real-time, thereby reducing the time required for manual analysis in drug development or repurposing applications. The web-tool provides a customizable visual workspace that can either be downloaded as figure or Newick tree file or shared as a hyperlink with other users. C-SPADE is freely available at http://cspade.fimm.fi/.
Subject: CHEMICAL SPACE
SIMILARITY
PREDICTION
DISCOVERY
1182 Biochemistry, cell and molecular biology
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