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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Alvaro Prat

4 results in Authors: Alvaro Prat

Theoretical and Computational Chemistry

Benchmarking ML in ADMET predictions: the practical impact of feature representations in ligand-based models

Gintautas Kamuntavičius, Tanya Paquet, Orestis Bastas, Dainius Šalkauskas, Alvaro Prat, Hisham Abdel Aty, Aurimas Pabrinkis, Povilas Norvaišas, Roy Tal

Version 7 posted 05 June 2025

1,471

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Theoretical and Computational Chemistry

SE(3) Equivariant Topologies for Structure-based Drug Discovery

Alvaro Prat, Hisham Abdel Aty, Aurimas Pabrinkis, Orestis Bastas, Tanya Paquet, Gintautas Kamuntavičius, Roy Tal

Version 1 posted 18 October 2024

671

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Theoretical and Computational Chemistry

HydraScreen: A Generalizable Structure-Based Deep Learning Approach to Drug Discovery

Alvaro Prat, Hisham Abdel Aty, Gintautas Kamuntavicius, Tanya Paquet, Povilas Norvaisas, Piero Gasparotto, Roy Tal

Version 2 posted 09 October 2023

703

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Theoretical and Computational Chemistry

Accelerated Hit Identification with Target Evaluation, Deep Learning and Automated Labs: Prospective Validation in IRAK1

Gintautas Kamuntavičius, Alvaro Prat, Tanya Paquet, Orestis Bastas, Hisham Abdel Aty, Qing Sun, Carsten B. Andersen, John Harman, Marc Siladi, Dan Rines, Sarah J. L. Flatters, Roy Tal, Povilas Norvaisas

Version 5 posted 25 January 2024

1,243

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