Raquel Perez-Rodriguez

Endenicher Allee 19c
Bonn, NW 53115, Germany

Last Updated: 09/26/2026

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Found 27 publications

Multi-objective optimization in the context of generative chemistry.

Multi-objective optimization in the context of generative chemistry.

Journal: Nature communications

Published: February 09, 2026

Uncertainty Quantification in Molecular Machine Learning for Property Predictions under Data Shifts.

Uncertainty Quantification in Molecular Machine Learning for Property Predictions under Data Shifts.

Journal: Journal of chemical information and modeling

Published: January 14, 2026

Practically Significant Method Comparison Protocols for Machine Learning in Small Molecule Drug Discovery.

Practically Significant Method Comparison Protocols for Machine Learning in Small Molecule Drug Discovery.

Journal: Journal of chemical information and modeling

Published: September 11, 2025

UNIQUE: A Framework for Uncertainty Quantification Benchmarking.

UNIQUE: A Framework for Uncertainty Quantification Benchmarking.

Journal: Journal of chemical information and modeling

Published: November 14, 2024

DeepCt: Predicting Pharmacokinetic Concentration-Time Curves and Compartmental Models from Chemical Structure Using Deep Learning.

DeepCt: Predicting Pharmacokinetic Concentration-Time Curves and Compartmental Models from Chemical Structure Using Deep Learning.

Journal: Molecular pharmaceutics

Published: November 06, 2024

Deep Learning Models Compared to Experimental Variability for the Prediction of CYP3A4 Time-Dependent Inhibition.

Deep Learning Models Compared to Experimental Variability for the Prediction of CYP3A4 Time-Dependent Inhibition.

Journal: Chemical research in toxicology

Published: March 19, 2024

Adapting Deep Learning QSPR Models to Specific Drug Discovery Projects.

Adapting Deep Learning QSPR Models to Specific Drug Discovery Projects.

Journal: Molecular pharmaceutics

Published: February 19, 2024

Improving In Vitro-In Vivo Extrapolation of Clearance Using Rat Liver Microsomes for Highly Plasma Protein-Bound Molecules.

Improving In Vitro-In Vivo Extrapolation of Clearance Using Rat Liver Microsomes for Highly Plasma Protein-Bound Molecules.

Journal: Drug metabolism and disposition: the biological fate of chemicals

Published: November 03, 2023

Drug-induced cholestasis (DIC) predictions based on in vitro inhibition of major bile acid clearance mechanisms.

Drug-induced cholestasis (DIC) predictions based on in vitro inhibition of major bile acid clearance mechanisms.

Journal: Archives of toxicology

Published: September 28, 2023

Identification of reversible OATP1B1 and time-dependent CYP3A4 inhibition as the major risk factors for drug-induced cholestasis (DIC).

Identification of reversible OATP1B1 and time-dependent CYP3A4 inhibition as the major risk factors for drug-induced cholestasis (DIC).

Journal: Archives of toxicology

Published: September 28, 2023

Application of machine learning models for property prediction to targeted protein degraders.

Application of machine learning models for property prediction to targeted protein degraders.

Journal: Nature communications

Published: September 20, 2023

Explaining compound activity predictions with a substructure-aware loss for graph neural networks.

Explaining compound activity predictions with a substructure-aware loss for graph neural networks.

Journal: Journal of cheminformatics

Published: April 04, 2023

Showing 1-12 of 27

Last Updated: 09/26/2026