List of works - Laura Pérez-Benito

A Versatile Approach to CF3 -Containing 2-Pyrrolidones by Tandem Michael Addition-Cyclization: Exemplification in the Synthesis of Amidine Class BACE1 Inhibitors.

scientific article published on 3 July 2015

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

scientific article published on 19 January 2017

Application of Free Energy Perturbation for the Design of BACE1 Inhibitors

scientific article published on 8 August 2016

Best Practices for Constructing, Preparing, and Evaluating Protein-Ligand Binding Affinity Benchmarks [Article v1.0]

scientific article published in 2022

Computational Drug Design Applied to the Study of Metabotropic Glutamate Receptors

scientific article published on 20 March 2019

Computationally Guided Identification of Allosteric Agonists of the Metabotropic Glutamate 7 Receptor

scientific article published on 25 September 2018

Covalent Allosteric Probe for the Metabotropic Glutamate Receptor 2: Design, Synthesis, and Pharmacological Characterization.

scientific article published in March 2018

Cross-communication between Gi and Gs in a G-protein-coupled receptor heterotetramer guided by a receptor C-terminal domain.

scientific article published on 28 February 2018

DeltaDelta neural networks for lead optimization of small molecule potency

scientific article published on 16 October 2019

Discovery of 8-Trifluoromethyl-3-cyclopropylmethyl-7-[(4-(2,4-difluorophenyl)-1-piperazinyl)methyl]-1,2,4-triazolo[4,3-a]pyridine (JNJ-46356479), a Selective and Orally Bioavailable mGlu2 Receptor Positive Allosteric Modulator (PAM).

scientific article

GPCRmd uncovers the dynamics of the 3D-GPCRome

scientific article published on 13 July 2020

Gastrin-stimulated Gα13 Activation of Rgnef Protein (ArhGEF28) in DLD-1 Colon Carcinoma Cells.

scientific article published on 28 April 2015

Identification of Allosteric Modulators of Metabotropic Glutamate 7 Receptor Using Proteochemometric Modeling

scientific article published on 26 November 2017

Mechanisms Underlying Allosteric Molecular Switches of Metabotropic Glutamate Receptor 5

scientific article published on 12 March 2019

Molecular Switches of Allosteric Modulation of the Metabotropic Glutamate 2 Receptor

scientific article

Molecular mechanism of positive allosteric modulation of the metabotropic glutamate receptor 2 by JNJ-46281222.

scientific article published on 21 November 2015

Predicting Activity Cliffs with Free-Energy Perturbation

scientific article published on 01 March 2019

Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation

scientific article published on 20 March 2018

Publisher Correction: GPCRmd uncovers the dynamics of the 3D-GPCRome

scientific article published on 23 July 2020

Quaternary structure of a G-protein-coupled receptor heterotetramer in complex with Gi and Gs.

scientific article

The size matters? A computational tool to design bivalent ligands

scientific article published on 01 November 2018

List of works by Laura Pérez-Benito

A Versatile Approach to CF3 -Containing 2-Pyrrolidones by Tandem Michael Addition-Cyclization: Exemplification in the Synthesis of Amidine Class BACE1 Inhibitors.

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

Application of Free Energy Perturbation for the Design of BACE1 Inhibitors

Best Practices for Constructing, Preparing, and Evaluating Protein-Ligand Binding Affinity Benchmarks [Article v1.0]

Computational Drug Design Applied to the Study of Metabotropic Glutamate Receptors

Computationally Guided Identification of Allosteric Agonists of the Metabotropic Glutamate 7 Receptor

Covalent Allosteric Probe for the Metabotropic Glutamate Receptor 2: Design, Synthesis, and Pharmacological Characterization.

Cross-communication between Gi and Gs in a G-protein-coupled receptor heterotetramer guided by a receptor C-terminal domain.

DeltaDelta neural networks for lead optimization of small molecule potency

Discovery of 8-Trifluoromethyl-3-cyclopropylmethyl-7-[(4-(2,4-difluorophenyl)-1-piperazinyl)methyl]-1,2,4-triazolo[4,3-a]pyridine (JNJ-46356479), a Selective and Orally Bioavailable mGlu2 Receptor Positive Allosteric Modulator (PAM).

GPCRmd uncovers the dynamics of the 3D-GPCRome

Gastrin-stimulated Gα13 Activation of Rgnef Protein (ArhGEF28) in DLD-1 Colon Carcinoma Cells.

Identification of Allosteric Modulators of Metabotropic Glutamate 7 Receptor Using Proteochemometric Modeling

Mechanisms Underlying Allosteric Molecular Switches of Metabotropic Glutamate Receptor 5

Molecular Switches of Allosteric Modulation of the Metabotropic Glutamate 2 Receptor

Molecular mechanism of positive allosteric modulation of the metabotropic glutamate receptor 2 by JNJ-46281222.

Predicting Activity Cliffs with Free-Energy Perturbation

Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation

Publisher Correction: GPCRmd uncovers the dynamics of the 3D-GPCRome

Quaternary structure of a G-protein-coupled receptor heterotetramer in complex with Gi and Gs.

The size matters? A computational tool to design bivalent ligands