Laura Pérez-Benito

DeltaDelta neural networks for lead optimization of small molecule potency† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c9sc04606b

Gianni De Fabritiis, Gerard Martínez-Rosell, Rubben Torella, 2019, Chemical science.

Application of Free Energy Perturbation for the Design of BACE1 Inhibitors

Laura Pérez-Benito, Myriam Ciordia, Francisca Delgado, 2016, J. Chem. Inf. Model..

The size matters? A computational tool to design bivalent ligands

Andrew Henry, Minos-Timotheos Matsoukas, Arnau Cordomí, 2018, Bioinform..

Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation

Chris de Graaf, Herman van Vlijmen, Jonathan S. Mason, 2020, J. Chem. Inf. Model..

Mechanisms Underlying Allosteric Molecular Switches of Metabotropic Glutamate Receptor 5

Leonardo Pardo, Laura Pérez-Benito, Gary Tresadern, 2019, J. Chem. Inf. Model..

Predicting Activity Cliffs with Free-Energy Perturbation.

Mireia Jiménez-Rosés, Laura Pérez-Benito, Gary Tresadern, 2019, Journal of chemical theory and computation.

Molecular Switches of Allosteric Modulation of the Metabotropic Glutamate 2 Receptor.

Arnau Cordomí, Leonardo Pardo, Laura Pérez-Benito, 2017, Structure.

Acylguanidine Beta Secretase 1 Inhibitors: A Combined Experimental and Free Energy Perturbation Study.

Laura Pérez-Benito, Herman W T van Vlijmen, Myriam Ciordia, 2017, Journal of chemical theory and computation.