Raquel Rodríguez-Pérez

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

Raquel Rodríguez-Pérez, Jürgen Bajorath · Journal of Computer-Aided Molecular Design · 2020 · 694 citations · Full text

Computing, Medicinal Chemistry, Pharmacology +17

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

Raquel Rodríguez-Pérez, Jürgen Bajorath · Journal of Medicinal Chemistry · 2019 · 512 citations · Full text

Computing, Chemistry, Computer Science +17

Evolution of Support Vector Machine and Regression Modeling in Chemoinformatics and Drug Discovery

Raquel Rodríguez-Pérez, Jürgen Bajorath · Journal of Computer-Aided Molecular Design · 2022 · 228 citations · Full text

Pharmacy, Medicinal Chemistry, Computational Chemistry +12

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

Raquel Rodríguez-Pérez, Martin Vogt, Jürgen Bajorath · ACS Omega · 2017 · 115 citations · Full text

Pharmacy, Chemistry, Medicinal Chemistry +16

Explainable Machine Learning for Property Predictions in Compound Optimization

Raquel Rodríguez-Pérez, Jürgen Bajorath · Journal of Medicinal Chemistry · 2021 · 84 citations

Pharmacy, Chemistry, Medicinal Chemistry +16