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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Raquel Rodriguez-Perez

4 results in Authors: Raquel Rodriguez-Perez

Theoretical and Computational Chemistry

Chemoinformatics and Artificial Intelligence Colloquium: Progress and Challenges to Develop Bioactive Compounds

Jürgen Bajorath, Ana L. Chávez-Hernández, Miquel Duran-Frigola, Eli Fernández-de Gortari, Johann Gasteiger, Edgar López-López, Gerald M. Maggiora, José L. Medina-Franco, Oscar Méndez-Lucio, Jordi Mestres, Ramón Alain Miranda-Quintana, Tudor I. Oprea, Fabien Plisson, Fernando D. Prieto-Martínez, Raquel Rodríguez-Pérez, Paola Rondón-Villarreal, Fernanda I. Saldívar-Gonzalez, Norberto Sánchez-Cruz, Marilia Valli

Version 2 posted 09 August 2022

828

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Theoretical and Computational Chemistry

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

Kenza Amara, Raquel Rodriguez-Perez, José Jiménez Luna

Version 4 posted 05 April 2023

1,006

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Biological and Medicinal Chemistry

DeepCt: Predicting pharmacokinetic concentration-time curves and compartmental models from chemical structure using deep learning

Maximilian Beckers, Dimitar Yonchev, Sandrine Desrayaud, Grégori Gerebtzoff, Raquel Rodríguez-Pérez

Version 1 posted 29 March 2024

999

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Theoretical and Computational Chemistry

UNIQUE: A Framework for Uncertainty Quantification Benchmarking

Jessica Lanini, Minh Tam Davide Huynh, Gaetano Scebba, Nadine Schneider, Raquel Rodríguez-Pérez

Version 1 posted 30 August 2024

331

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