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Cancer Cell Line Profiler (CCLP): a webserver for the prediction of compound activity across the NCI60 panel

Isidro Cortés-Ciriano, Daniel S. Murrell, Bernard Chetrit, Andreas Bender, Thérèse Malliavin, Pedro J. Ballester
doi: https://doi.org/10.1101/105478
Isidro Cortés-Ciriano
1Unite de Bioinformatique Structurale, Institut Pasteur and CNRS UMR 3528, Structural Biology and Chemistry Department, 25–28, rue Dr. Roux, 75 724 Paris, France.
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Daniel S. Murrell
2Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
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Bernard Chetrit
3Cancer Research Center of Marseille, (INSERM U1068, Institut Paoli-Calmettes, Aix-Marseille Université, CNRS UMR7258), Marseille, France.
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Andreas Bender
2Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
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Thérèse Malliavin
1Unite de Bioinformatique Structurale, Institut Pasteur and CNRS UMR 3528, Structural Biology and Chemistry Department, 25–28, rue Dr. Roux, 75 724 Paris, France.
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Pedro J. Ballester
3Cancer Research Center of Marseille, (INSERM U1068, Institut Paoli-Calmettes, Aix-Marseille Université, CNRS UMR7258), Marseille, France.
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Abstract

Summary CCLP (Cancer Cell Line Profiler) is a webserver for the prediction of compound activity across the NCI60 panel. CCLP uses a multi-task Random Forest model trained on 941,831 data-points that integrates structural information from 17,142 compounds and multi-omics data sets from 59 cancer cell lines. In addition, CCLP also implements conformal prediction to provide individual prediction errors at several confidence levels. CCLP computes compound descriptors for a set of input molecules and predicts their activity across the NCI60 panel. The output of running CCLP consists of one barplot per input compound displaying the predicted activities and errors across the NCI60 panel, as well as a text file reporting the predicted activities and errors in prediction

Availability CCLP is freely available on the web at cclp.marseille.inserm.fr

Copyright 
The copyright holder for this preprint is the author/funder, who has granted bioRxiv a license to display the preprint in perpetuity. All rights reserved. No reuse allowed without permission.
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Posted February 02, 2017.
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Cancer Cell Line Profiler (CCLP): a webserver for the prediction of compound activity across the NCI60 panel
Isidro Cortés-Ciriano, Daniel S. Murrell, Bernard Chetrit, Andreas Bender, Thérèse Malliavin, Pedro J. Ballester
bioRxiv 105478; doi: https://doi.org/10.1101/105478
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Cancer Cell Line Profiler (CCLP): a webserver for the prediction of compound activity across the NCI60 panel
Isidro Cortés-Ciriano, Daniel S. Murrell, Bernard Chetrit, Andreas Bender, Thérèse Malliavin, Pedro J. Ballester
bioRxiv 105478; doi: https://doi.org/10.1101/105478

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