Isidro Cortes-Ciriano

ORCID

Publication Activity (10 Years)

Years Active: 2013-2021
Publications (10 Years): 11

Top Venues

Pierre and Marie Curie University, Paris, France (PHD)

Education History

Pierre and Marie Curie University, Paris, France

PHD

Publications

Oliver P. Watson, Isidro Cortes-Ciriano, James A. Watson
A semi-supervised learning framework for quantitative structure-activity regression modelling. Bioinform. 37 (3) (2021)
Ctibor Skuta, Isidro Cortes-Ciriano, Wim Dehaen, Pavel Kríz, Gerard J. P. van Westen, Igor V. Tetko, Andreas Bender, Daniel Svozil
QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping. J. Cheminformatics 12 (1) (2020)
Oliver P. Watson, Isidro Cortes-Ciriano, Aimee R. Taylor, James A. Watson
A decision-theoretic approach to the evaluation of machine learning algorithms in computational drug discovery. Bioinform. 35 (22) (2019)
Isidro Cortes-Ciriano, Andreas Bender
KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images. J. Cheminformatics 11 (1) (2019)
Isidro Cortes-Ciriano, Andreas Bender
Reliable Prediction Errors for Deep Neural Networks Using Test-Time Dropout. CoRR (2019)
Isidro Cortes-Ciriano, Andreas Bender
Deep Confidence: A Computationally Efficient Framework for Calculating Reliable Errors for Deep Neural Networks. CoRR (2018)
Fredrik Svensson, Natália Aniceto, Ulf Norinder, Isidro Cortes-Ciriano, Ola Spjuth, Lars Carlsson, Andreas Bender
Conformal Regression for Quantitative Structure-Activity Relationship Modeling - Quantifying Prediction Uncertainty. J. Chem. Inf. Model. 58 (5) (2018)
Isidro Cortes-Ciriano, Andreas Bender
KekuleScope: improved prediction of cancer cell line sensitivity using convolutional neural networks trained on compound images. CoRR (2018)
Isidro Cortes-Ciriano
Benchmarking the Predictive Power of Ligand Efficiency Indices in QSAR. J. Chem. Inf. Model. 56 (8) (2016)
Isidro Cortes-Ciriano, Gerard J. P. van Westen, Guillaume Bouvier, Michael Nilges, John P. Overington, Andreas Bender, Thérèse E. Malliavin
Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel. Bioinform. 32 (1) (2016)
Isidro Cortes-Ciriano
Bioalerts: a python library for the derivation of structural alerts from bioactivity and toxicity data sets. J. Cheminformatics 8 (1) (2016)
Isidro Cortes-Ciriano, Andreas Bender
Improved Chemical Structure-Activity Modeling Through Data Augmentation. J. Chem. Inf. Model. 55 (12) (2015)
Emna Harigua-Souiai, Isidro Cortes-Ciriano, Nathan Desdouits, Thérèse E. Malliavin, Ikram Guizani, Michael Nilges, Arnaud Blondel, Guillaume Bouvier
Identification of binding sites and favorable ligand binding moieties by virtual screening and self-organizing map analysis. BMC Bioinform. 16 (2015)
Isidro Cortes-Ciriano, Daniel S. Murrell, Gerard J. P. van Westen, Andreas Bender, Thérèse E. Malliavin
Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling. J. Cheminformatics 7 (2015)
Shardul Paricharak, Isidro Cortes-Ciriano, Adriaan P. IJzerman, Therese E. Malliavin, Andreas Bender
Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules. J. Cheminformatics 7 (2015)
Isidro Cortes-Ciriano, Andreas Bender, Thérèse E. Malliavin
Comparing the Influence of Simulated Experimental Errors on 12 Machine Learning Algorithms in Bioactivity Modeling Using 12 Diverse Data Sets. J. Chem. Inf. Model. 55 (7) (2015)
Daniel S. Murrell, Isidro Cortes-Ciriano, Gerard J. P. van Westen, Ian Stott, Andreas Bender, Thérèse E. Malliavin, Robert C. Glen
Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules. J. Cheminformatics 7 (2015)
Isidro Cortes-Ciriano, Gerard J. P. van Westen, Daniel S. Murrell, Eelke B. Lenselink, Andreas Bender, Therese E. Malliavin
Applications of proteochemometrics - from species extrapolation to cell line sensitivity modelling. BMC Bioinform. 16 (S-3) (2015)
Isidro Cortes-Ciriano, Gerard J. P. van Westen, Eelke B. Lenselink, Daniel S. Murrell, Andreas Bender, Thérèse E. Malliavin
Proteochemometric modeling in a Bayesian framework. J. Cheminformatics 6 (1) (2014)
Isidro Cortes-Ciriano, Alexios Koutsoukas, Olga Abian, Andreas Bender, Adrian Velazquez-Campoy
Experimental validation of in silico target predictions on synergistic protein targets. J. Cheminformatics 5 (S-1) (2013)
Gerard J. P. van Westen, Remco F. Swier, Isidro Cortes-Ciriano, Jörg K. Wegner, John P. Overington, Adriaan P. IJzerman, Herman W. T. van Vlijmen, Andreas Bender
Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets. J. Cheminformatics 5 (2013)

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Publication Activity (10 Years)

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Isidro Cortes-Ciriano