Isidro Cortes-Ciriano

22 papers Journal 21

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