Feature importance correlation from machine learning indicates functional relationships between proteins and similar compound binding characteristics

by Raquel Rodríguez-Pérez, Jürgen Bajorath
Published 2021-07-01

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 Dat...

by Raquel Rodríguez-Pérez, Jürgen Bajorath
Published 2018-09-01

Multitask Machine Learning for Classifying Highly and Weakly Potent Kinase Inhibitors

by Raquel Rodríguez-Pérez, Jürgen Bajorath
Published 2019-02-01

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

by Raquel Rodríguez-Pérez, Martin Vogt, Jürgen Bajorath
Published 2017-10-01

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

by Raquel Rodríguez-Pérez, Filip Miljković, Jürgen Bajorath
Published 2020-05-01

Prediction of Compound Profiling Matrices Using Machine Learning

by Raquel Rodríguez-Pérez, Tomoyuki Miyao, Swarit Jasial, Martin Vogt, Jürgen Bajorath
Published 2018-04-01