A1 Vertaisarvioitu alkuperäisartikkeli tieteellisessä lehdessä
C-SPADE: a web-tool for interactive analysis and visualization of drug screening experiments through compound-specific bioactivity dendrograms
Tekijät: Belaguru Ravikumar, Zaid Alam, Gopal Peddinti, Tero Aittokallio
Kustantaja: OXFORD UNIV PRESS
Julkaisuvuosi: 2017
Journal: Nucleic Acids Research
Tietokannassa oleva lehden nimi: NUCLEIC ACIDS RESEARCH
Lehden akronyymi: NUCLEIC ACIDS RES
Vuosikerta: 45
Numero: W1
Aloitussivu: W495
Lopetussivu: W500
Sivujen määrä: 6
ISSN: 0305-1048
DOI: https://doi.org/10.1093/nar/gkx384
Rinnakkaistallenteen osoite: https://research.utu.fi/converis/portal/detail/Publication/26173162
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/.
Ladattava julkaisu This is an electronic reprint of the original article. |  |
