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List of works by Raquel Rodríguez-Pérez

Assessing the information content of structural and protein-ligand interaction representations for the classification of kinase inhibitor binding modes via machine learning and active learning

scientific article published on 24 May 2020

Influence of Varying Training Set Composition and Size on Support Vector Machine-Based Prediction of Active Compounds

scientific article published on 4 April 2017

Instrumental drift removal in GC-MS data for breath analysis: the short-term and long-term temporal validation of putative biomarkers for COPD.

scientific article published on 2 January 2018

Interpretation of Compound Activity Predictions from Complex Machine Learning Models Using Local Approximations and Shapley Values

scientific article published on 26 September 2019

Interpretation of machine learning models using shapley values: application to compound potency and multi-target activity predictions

scientific article published on 02 May 2020

Machine Learning Models for Accurate Prediction of Kinase Inhibitors with Different Binding Modes

scientific article published on 30 August 2019

Multi-unit calibration rejects inherent device variability of chemical sensor arrays

Overoptimism in cross-validation when using partial least squares-discriminant analysis for omics data: a systematic study

scientific article published on 29 June 2018

Prediction of Compound Profiling Matrices Using Machine Learning.

scientific article published on 30 April 2018

Prediction of Compound Profiling Matrices, Part II: Relative Performance of Multitask Deep Learning and Random Forest Classification on the Basis of Varying Amounts of Training Data

scientific article published on 27 September 2018

Support Vector Machine Classification and Regression Prioritize Different Structural Features for Binary Compound Activity and Potency Value Prediction.

scientific article published on 4 October 2017

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