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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Laura Perez-Benito

4 results in Authors: Laura Perez-Benito

Theoretical and Computational Chemistry

DeltaDelta Neural Networks for Lead Optimization of Small Molecule Potency

Jose Jimenez-Luna, Laura Pérez-Benito, Gerard Martinez-Rosell, Simone Sciabola, Rubben Torella, Gary Tresadern, Gianni De Fabritiis

Version 1 posted 05 September 2019

901

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Biological and Medicinal Chemistry

Discovery of Homobivalent Bitopic Ligands Of The Cannabinoid Cb2 Receptor

Paula Morales, Gemma Navarro, Marc Gómez-Autet, Laura Redondo, Javier Fernandez-Ruiz, Laura Pérez-Benito, Arnau Cordomí, Leonardo Pardo, Rafael Franco, Nadine Jagerovic

Version 1 posted 01 July 2020

390

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Theoretical and Computational Chemistry

Broadening the scope of binding free energy calculations using a Separated Topologies approach

Hannah M. Baumann, Eric Dybeck, Christopher Lee McClendon, Frank C. Pickard IV, Vytautas Gapsys, Laura Pérez-Benito, David F. Hahn, Gary Tresadern, Alan M. Mathiowetz, David L. Mobley

Version 1 posted 10 March 2023

943

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2

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Theoretical and Computational Chemistry

Aquamarine: Quantum-Mechanical Exploration of Conformers and Solvent Effects in Large Drug-like Molecules

Leonardo Rafael Medrano Sandonas, Dries Van Rompaey, Alessio Fallani, Mathias Hilfiker, David Hahn, Laura Perez-Benito, Jonas Verhoeven, Gary Tresadern, Joerg Kurt Wegner, Hugo Ceulemans, Alexandre Tkatchenko

Version 1 posted 21 February 2024

779

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